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  • 1985-1989  (1,807)
  • 1965-1969  (301)
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  • Computational Chemistry and Molecular Modeling  (1,884)
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  • 1
    Electronic Resource
    Electronic Resource
    Feline sporotrichosis: A case report (1989)
    Springer
    Mycopathologia 108 (1989), S. 149-154 
    Details
    ISSN: 1573-0832
    Keywords: Sporotrichosis ; Sporothrix schenckii ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Abstract The isolation of Sporothrix schenckii from a female European cat it is described. The cat showed lengthened alopecic areas, with prominent nodules in the external surface of the thighs and abdomen. A mycological and histopathological studies of the lesions were carried out. The lesions resolved under treatment with 20% potassium iodide in doses of 0'1 ml/kg oral route in a 8 weeks period.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00436219
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  • 2
    Electronic Resource
    Electronic Resource
    The cerebellar nuclear afferent and efferent connections with the lateral reticular nucleus in the cat as studied with retrograde transport of WGA-HRP (1989)
    Springer
    Anatomy and embryology 179 (1989), S. 471-483 
    Details
    ISSN: 1432-0568
    Keywords: Lateral reticular nucleus ; Cerebellar nuclei ; Retrograde transport of WGA-HRP ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The cerebellar nuclear projection from the lateral reticular nucleus (NRL) was studied in 29 cats by means of retrograde axonal transport after implantation of the crystalline wheat germ agglutinin-horseradish peroxidase (WGA-HRP) complex in the cerebellar nuclei. It was confirmed that all the cerebellar nuclei receive afferent fibres from the NRL with the strongest termination in the ipsilateral interposed nuclei. In addition, these experiments give evidence of a previously unrecognized topical pattern in the projection to the interposed nuclei, arranged according to the same principle as in the projection to the immediately overlying cerebellar cortex. Thus, the anterior interposed nucleus receives fibres from all parts of the main NRL, its rostral part especially from laterally situated neurons, while subsequent more caudal parts from more medially situated neurons, while the posterior interposed nucleus receives fibres mainly from the dorsomedial part of the main NRL. The cerebellar nuclear projection to the NRL was investigated in 15 cats using retrograde transport after ventral microiontophoretical ejections of the WGA-HRP complex in the main NRL. The contralateral rostral fastigial nucleus was confirmed as the main origin of this projection, but projecting neurons were, in addition, discovered rostrally in the anterior interposed and dentate nuclei on the same side. No topical differences could be observed following ejections in different parts of the NRL; the majority of the projecting neurons were always concentrated along the ventral and lateral borders of the fastigial nucleus and in the adjacent medial part of the anterior interposed nucleus.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00319590
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  • 3
    Electronic Resource
    Electronic Resource
    Neurovisceral sphingomyelinosis in a Siamese cat (1989)
    Springer
    Acta neuropathologica 79 (1989), S. 330-332 
    Details
    ISSN: 1432-0533
    Keywords: Sphingomyelinosis ; Neuropathology ; Histochemistry ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary This report presents the clinical, morphological and biochemical findings on an 11-month-old female Siamese cat with neurovisceral sphingomyelinosis. Gross pathological features and histochemical findings are compared with the human disease counterpart and the previously described animal models. Hepatomegaly was observed while splenomegaly was not. Although sphingomyelin in liver and spleen was biochemically elevated, histochemical results in this case were slightly different from those previously recorded in human and feline Niemann-Pick disease. These results suggest that this feline case might be a different type of animal Niemann-Pick disease to that reported previously.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00294670
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  • 4
    Electronic Resource
    Electronic Resource
    Cytochemical studies of normal feline blood and bone marrow cells (1989)
    Springer
    Annals of hematology 58 (1989), S. 195-199 
    Details
    ISSN: 1432-0584
    Keywords: Cytochemistry ; Blood ; Bone marrow ; Leukocytes ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Blood and bone marrow cells of ten clinically healthy cats were stained for alkaline phosphatase (ALP), peroxidase (PO), chloroacetate esterase (CAE), alpha-naphthyl butyrate esterase (NBE), sudanophilia, and periodic acid-Schiff (PAS) reaction. Mature neutrophils in blood and bone marrow were devoid of ALP and NBE, but exhibited modest to strong PO, CAE, sudanophilia, and PAS reaction. In bone marrow, sudanophilia, PO, and CAE were prominent at the promyelocyte stage and diminished with cellular differentiation and maturation, while PAS reactivity increased with cell maturation usually from the myelocyte stage onwards. Myeloblasts were negative for all cytochemical reactions, but some large unidentifiable cells reacted strongly for ALP. Eosinophils were slightly reactive for ALP, CAE, and PAS, but not for PO, sudanophilia, and NBE. Basophil granules stained strongly for CAE, revealed PAS positivity, and stained negatively for PO, NBE, ALP, and sudanophilia. Slight ALP activity was detected in the intergranular cytoplasm of basophils. Lymphocytes and monocytes, with few exceptions, stained negatively. An occasional lymphocyte revealed slight globular NBE activity (NaF-resistant) and diffuse PAS reaction, while an occasional monocyte contained a few PO-positive and sudanophilic granules. Monocytes reacted modestly, whereas bone marrow macrophages reacted strongly for NBE (NaF-sensitive). Cells of the erythroid series stained negatively for all cytochemical reactions, megakaryocytes were PAS-positive, and platelets gave positive reactions for PAS and CAE.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00320772
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  • 5
    Electronic Resource
    Electronic Resource
    Projections from the rostral mesencephalic reticular formation to the spinal cord (1989)
    Springer
    Experimental brain research 75 (1989), S. 265-279 
    Details
    ISSN: 1432-1106
    Keywords: Rostral interstitial nucleus of the MLF ; Interstitial nucleus of Cajal ; Spinal cord ; Motoneurons ; Neck muscles ; Axial muscles ; Vertical eye and head movements ; Autoradiography ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Eye and head movements are strongly interconnected, because they both play an important role in accurately determining the direction of the visual field. The rostral brainstem includes two areas which contain neurons that participate in the control of both movement and position of the head and eyes. These regions are the caudal third of Field H of Forel, including the rostral interstitial nucleus of the medial longitudinal fasciculus (riMLF) and the interstitial nucleus of Cajal with adjacent reticular formation (INC-RF). Lesions in the caudal Field H of Forel in monkey and man result in vertical gaze paralysis. Head tilt to the opposite side and inability to maintain vertical eye position follow lesions in the INC-RF in cat and monkey. Projections from these areas to extraocular motoneurons has previously been observed. We reported a study of the location of neurons in Field H of Forel and INC-RF that project to spinal cord in cat. The distribution of these fiber projections to the spinal cord are described. The results indicate that: 1. Unlike the neurons projecting to the extra-ocular muscle motoneurons, the major portion of the spinally projecting neurons are not located in the riMLF or INC proper but in adjacent areas, i.e. the ventral and lateral parts of the caudal third of the Field H of Forel and in the INCRF. A few neurons were also found in the nucleus of the posterior commissure and ventrally adjoining reticular formation. 2. Neurons in caudal Field H of Forel project, via the ventral part of the ventral funiculus, to the lateral part of the upper cervical ventral horn. This area includes the laterally located motoneuronal cell groups, innervating cleidomastoid, clavotrapezius and splenius motoneurons. At lower cervical levels labeled fibers are distributed to the medial part of the ventral horn. Projections from the caudal Field H of Forel to thoracic or more caudal spinal levels are sparse. 3. Neurons in the INC-RF, together with a few neurons in the area of the nucleus of the posterior commissure, project bilaterally to the medial part of the upper cervical ventral horn, via the dorsal part of the ventral funiculus. This area includes motoneurons innervating prevertebral flexor muscles and some of the motoneurons of the biventer cervicis and complexus muscles. Further caudally, labeled fibers are distributed to the medial part of the ventral horn (laminae VIII and adjoining VII) similar to the projections of Field H of Forel. A few INC-RF projections were observed to low thoracic and lumbosacral levels. It is argued that the neurons in the caudal Field H of Forel, which project to the spinal cord are especially involved in the control of those fast vertical head movements which occur in conjunction with saccadic eye movements. In contrast the INC-RF projections to the spinal cord are responsible for slower, smaller movements controlling the position of the head in the vertical plane.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00247933
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  • 6
    Electronic Resource
    Electronic Resource
    Short latency somaesthetic responses in motor cortex, transmitted through the spino-thalamic system, in the cat (1989)
    Springer
    Experimental brain research 75 (1989), S. 639-643 
    Details
    ISSN: 1432-1106
    Keywords: Motor cortex ; Somaesthetic responses ; Spinothalamic system ; Intracellular recording ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Evidence is presented that in the cat, the spinothalamic system contributes to short latency somaesthetic responses in motor cortex efferent cells. Intracellular recordings performed on identified pyramidal tract cells and corticospinal cells show that these cells are still activated and/or inhibited from the periphery after a set of central nervous lesions leaving intact only the ventral half of the spinal cord. The responses were attributed to the spinothalamic system. The ascending system is activated through collaterals of afferent fibres running in the dorsal columns of the spinal cord. This peripheral link to the motor cortex might participate in updating the motor command on the basis of information feedback from the periphery.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00249915
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  • 7
    Electronic Resource
    Electronic Resource
    Orientation bias of cat retinal ganglion cells: a reassessment (1989)
    Springer
    Experimental brain research 76 (1989), S. 182-186 
    Details
    ISSN: 1432-1106
    Keywords: Retinal ganglion cells ; Orientation bias ; Receptive field centre ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary For cat retinal ganglion cells whose receptive field centres were distributed in specified sections of the left visual field, the deviations of the major axis from the radial, horizontal, and circumferential directions were determined. The percentage of cells with deviations within ± 20° from the radial, horizontal, and circumferential directions were, respectively, 33%, 68%, 16%. In addition, comparison between values of deviation from the horizontal direction for cells located at eccentricities of 10° and 20° from the area centralis showed a statistically significant trend: the bias for the horizontal increased with eccentricity.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00253635
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  • 8
    Electronic Resource
    Electronic Resource
    Unitary characteristics of presumptive cholinergic tegmental neurons during the sleep-waking cycle in freely moving cats (1989)
    Springer
    Experimental brain research 76 (1989), S. 519-529 
    Details
    ISSN: 1432-1106
    Keywords: Pontine tegmentum ; Cholinergic neurons ; Single units ; Sleep-waking states ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A total of 260 neurons were recorded in the rostral pontine tegmentum of freely moving cats during the sleep-waking cycle. Of these, 207 neurons (80%) were located in the dorsal pontine tegmentum containing monoaminergic and choline acetyltransferase (ChAT)-immunoreactive, or cholinergic neurons. In addition to presumably monoaminergic PS-off cells (n = 51) showing a cessation of discharge during paradoxical sleep (PS) and presumably cholinergic PGO-on cells (n = 40) exhibiting a burst of discharge just prior to and during ponto-geniculo-occipital (PGO) waves, we observed tonic (n = 108) and phasic (n = 61) neurons exhibiting, respectively, tonic and phasic patterns of discharge during wakefulness and/or paradoxical sleep. Of 87 tonic cells histologically localized in the dorsal pontine tegmentum rich in cholinergic neurons, 46 cells (53%) were identified as giving rise to ascending projections either to the intralaminar thalamic complex (n = 26) or to the ventrolateral posterior hypothalamus (n = 13) or to both (n = 9). Two types of tonic neurons were distinguished: 1) tonic type I neurons (n = 28), showing a tonic pattern and high rates of discharge during both waking and paradoxical sleep as compaired with slow wave sleep; and 2) tonic type II neurons (n = 20), exhibiting a tonic pattern of discharge highly specific to the periods of paradoxical sleep. Tonic type I neurons were further divided into two subclasses on the basis of discharge rates during waking: a) rapid (Type I-R; n = 17); and b) slow (Type I-S; n = 11) units with a discharge frequency of more than 12 spikes/s or less than 5 spikes/s, respectively. Like monoaminergic PS-off and cholinergic PGO-on cells, both tonic type II and type I-S cells were characterized by a long spike duration (median: 3.3 and 3.5 ms), as well as by a slow conduction velocity (median: 1.8 and 1.7 m/s). In the light of these data, we discuss the possible cholinergic nature and functional significance of these ascending tonic neurons in the generation of neocortical electroencephalographic desynchronization occurring during waking and paradoxical sleep.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00248908
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  • 9
    Electronic Resource
    Electronic Resource
    Cat red nucleus activity preceding movement depends on initiation conditions (1989)
    Springer
    Experimental brain research 77 (1989), S. 271-282 
    Details
    ISSN: 1432-1106
    Keywords: Red nucleus ; Motor initiation ; Single-unit activity ; Reaction time ; Delayed movement ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The activity of 98 Red Nucleus neurons was recorded in 3 cats operantly conditioned to perform a ballistic forelimb flexion movement triggered after a brief sound in a simple Reaction Time condition, or Delayed after the same sound in the presence of a tone cue. Fifty-eight task related neurons presented changes of activity in either one or both conditions. Forty-four of them were studied quantitatively and classified in 3 categories: 1) only 16% of the units presented similar changes of firing preceding the triggered or delayed movement; 2) most units (55%) presented different changes of activity in the two conditions: in the Delayed condition, the activation occurred earlier before the movement, and/or the change in magnitude was reduced or the pattern of activity was modified; 3) moreover, for 29% of the units, the change of activity observed before movement in the Reaction Time condition was severely reduced or even absent in the Delayed condition. For some of these neurons a building-up of activity was observed very early in the Reaction Time condition, during the preparatory period, well before the occurrence of the conditioned stimulus. These results show that the Red Nucleus activity preceding a movement is clearly dependent on its initiation conditions. The distinct patterns of unit firing observed in the Reaction Time condition and in the Delayed condition are tentatively related to the different preparation and initiation constraints determined by the behavioral conditions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00274984
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  • 10
    Electronic Resource
    Electronic Resource
    The effects of postsynaptic inhibition on the monosynaptic reflex of the cat at different levels of motoneuron pool activity (1989)
    Springer
    Experimental brain research 77 (1989), S. 577-584 
    Details
    ISSN: 1432-1106
    Keywords: Motoneuron pool ; Inhibition ; Monosynaptic reflex ; Recruitment level ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The motoneurons to the Soleus muscle in the decerebrate cat were activated by the crossed extensor reflex, elicited by stimulation of the contralateral common peroneal (CP) nerve. Monosynaptic reflexes were obtained from the Soleus motoneuron pool by stimulation of the cut L7-S1 dorsal roots. The amplitude of the reflex increased approximately linearly with the recruitment level of the motoneuron pool. Tonic postsynaptic inhibition was induced in the Soleus moto-neuron pool by repetitive antidromic stimulation of the Lateral Gastrocnemius (LG) and Medial Gastrocnemius (MG) nerves at a rate of 17–47 stimuli/s. This reduced the size of the monosynaptic reflex at rest by at least 40%. However, when the motoneurons were active, the amplitude of the monosynaptic reflex obtained during repetitive stimulation of the LG-MG nerve increased with the recruitment level along the same curve as the control reflexes. Thus, tonic postsynaptic inhibition of the motoneurons per se cannot control the amplitude of the monosynaptic reflex independently of the recruitment level of the motoneuron pool. These experimental results verify predictions from computer simulations and suggest by exclusion that presynaptic inhibition is needed to control the amplitude of the monosynaptic reflex independently of the recruitment level of the motor pool.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00249610
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  • 11
    Electronic Resource
    Electronic Resource
    Note on the tonotopic organization in the cat medial geniculate body: influence of sampling of units (1989)
    Springer
    Experimental brain research 74 (1989), S. 220-226 
    Details
    ISSN: 1432-1106
    Keywords: Cat ; Medial geniculate body ; Hearing ; Tonotopic organization ; Single unit recording
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The tonotopic organization observed in the present study for the pars lateralis (LV) of the medial geniculate body (MGB) in nitrous oxide anesthetized cats is generally consistent with that previously reported under barbiturate anesthesia. The present data, however, provide evidence for local deviations in characteristic frequency (CF) using appropriate sampling procedures of single units. Although the majority of pairs of units recorded simultaneously with the same microelectrode showed comparable CFs, a few pairs of such neighbouring units displayed CF disparities of up to 1.5 octaves. In addition, some units characterized by an elevated threshold had a CF deviating significantly from the general CF progression observed for the majority of units having low thresholds. This study points out the influence of the sampling procedure on the quality of the tonotopic organization observed in the MGB in addition to a possible effect of the level of anesthesia.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00248295
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  • 12
    Electronic Resource
    Electronic Resource
    Axis of preferred motion is a function of bar length in visual cortical receptive fields (1989)
    Springer
    Experimental brain research 76 (1989), S. 307-314 
    Details
    ISSN: 1432-1106
    Keywords: Moving stimuli ; Orientation specificity ; Preferred axes ; Spot-response-axis ; Striate cortex ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The responses of 82 simple cells and 41 complex cells in area 17 of anesthetized and paralysed cats were examined with light bars of different length. For 84% of the simple cells and 66% of the complex cells the preferred axis of orientation of a stationary flashing long bar (orientational selectivity) and the preferred axis of movement of a small spot were parallel. As a consequence, the axis of maximal response to a moving light spot was mostly orthogonal to the optimal axis of a moving bar. Thus, a single cell responds to two perpendicular axes of preferred movement one for a long bar and one for a light spot, respectively. For both axes independent direction preferences could be distinguished. Additional preferred axes of movement between the two orthogonal extremes could be found with moving bars of intermediate lengths. This can be explained by the fact that cells with a pronounced response to a moving spot showed a strong tendency for intermediate bar length to elicit responses consisting of a superposition of both components. Therefore, decreasing bar length resulted in a gradual rotation of the preferred direction of movement from orthogonal to parallel with respect to the orientational axis, rather than to a mere widening of the tuning curve. Accordingly, the change in orientation selectivity with decreasing bar length is a regular transition from the orientation dependent response to a response type that depends only on the movement axis of the spot. Thus, in a simple model, the resulting response characteristic can be interpreted as an average of both components weighted according to the length of the stimulus.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00247890
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  • 13
    Electronic Resource
    Electronic Resource
    Eye movements evoked by microstimulations in the brainstem of the alert cat (1989)
    Springer
    Experimental brain research 77 (1989), S. 94-102 
    Details
    ISSN: 1432-1106
    Keywords: Eye movement ; Brainstem ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary This study maps the eye movements evoked by microstimulations in the medulla of 9 alert cats. Trains of square waves (20 μA amplitude, 0.2 msec duration, 200 Hz) were delivered through glass-covered tungsten microelectrodes (0.5–1 MΩ). Movements of both eyes were recorded by the magnetic field/eye coil technique. Stimulation of the prepositus hypoglossi nucleus (PH) evoked nystagmus with ipsilaterally-directed slow phases followed by after-nystagmus with contralaterally-directed slow phases. Stimulation of the medial vestibular nucleus (MVN) induced nystagmus whose slow phases were more often ipsilaterally-directed but at time contralaterally-directed. At nearly all sites where we stimulated the reticular formation underlying prepositus and vestibular nuclei (from P4.5 to P12), we recorded versional conjugate movements. They were most often ipsilaterally-directed. Some microstimulations in the region of the medial longitudinal fasciculus evoked recentering eye movements: regardless of the initial position of the gaze (to the left as well as to the right), microstimulations given at the same place induced a movement of both eyes toward their neutral position. The amplitude of this movement was proportional to the eccentricity of the pre-stimulation position of the gaze.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00250571
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  • 14
    Electronic Resource
    Electronic Resource
    Central distributions of the efferent and afferent components of the pharyngeal branches of the vagus and glossopharyngeal nerves: an HRP study in the cat (1989)
    Springer
    Experimental brain research 78 (1989), S. 327-335 
    Details
    ISSN: 1432-1106
    Keywords: Pharyngeal vagus nerve ; Pharyngeal glossopharyngeal nerve ; Nucleus ambiguus ; Retrofacial nucleus ; Lateral reticular formation ; Nucleus of solitary tract ; Alaminar spinal trigeminal nucleus ; Horseradish peroxidase ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The central distributions of efferent and afferent components of the pharyngeal branches of the vagus (PH-X) and glossopharyngeal (PH-IX) nerves in the cat were studied by soaking their central cut ends in a horseradish peroxidase (HRP) solution. HRP-labelled PH-X neurones were distributed ipsilaterally in the rostral part of the nucleus ambiguus (NA) and the retrofacial nucleus (RFN); HRP-labelled PH-IX neurones were found in the ipsilateral RFN and the bulbopontine lateral reticular formation (RF). Vagal pharyngeal neurones constituted a large population of brainstem motoneurones. The population of HRP-labelled glossopharyngeal neurones was divided into two components. Indeed, on the basis of their location and somal morphology, the most ventral cells were identified as cranial motoneurones and those scattered in the lateral RF as parasympathetic preganglionic neurones. Application of HRP to the PH-IX nerve resulted also in the labelling of fibres and terminals in the alaminar spinal trigeminal nucleus and the nucleus of the solitary tract (NTS). The afferent fibres entered the lateral medulla with the glossopharyngeal roots, ran dorsomedially, then turned caudally toward the NTS and the caudal part of the alaminar spinal trigeminal motor (V) nucleus. In the NTS, labelled fibres ran mainly along the solitary tract, projecting to terminals in the dorsal and dorsolateral nuclei of the NTS.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00228904
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  • 15
    Electronic Resource
    Electronic Resource
    Response to rates of luminance change of sustained and transient cells in the cat lateral geniculate nucleus and optic tract (1989)
    Springer
    Experimental brain research 74 (1989), S. 116-130 
    Details
    ISSN: 1432-1106
    Keywords: Lateral geniculate nucleus ; Optic tract ; Sustained cells ; Transient cells ; Temporal luminance modulation ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary We recorded the response of sustained (X) and transient (Y) cells in the cat lateral geniculate nucleus (LGN) and optic tract to a stationary spot while the spot luminance was increased and decreased with a constant rate (linear luminance functions), or modulated sinusoidally. The spot filled the receptive field center, and was surrounded by an annulus of fixed luminance. The LGN X cells seemed to perform a differentiation-like operation in the time domain at slow temporal modulations, giving information about rate of luminance change. To the linear luminance functions the cells responded with a constant firing rate. The on-center cells were activated during increasing luminance, the off-center cells during decreasing luminance. This firing rate increased monotonically with rate of luminance change. To low-frequency sinusoidal modulations the cells had a marked negative phase shift. The response of the LGN Y cells had a transient component shortly after the luminance started to increase (on-center cells) or decrease (off-center cells), followed by a secondary, gradually changing component. The peak of the transient component occurred on average when the response of the X cells increased most rapidly. To low-frequency sinusoidal modulation the average negative phase shift of this peak was twice the average of the X cells. The Y system could accordingly provide information about rate of change in the response of the X system. In the optic tract the X fiber response resembled the LGN X cell response in most respects. The Y fibers had only a weak transient response component, so this component was accentuated in the thalamic relay. Also the sensitivity for rate of luminance change was increased in LGN.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00248285
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  • 16
    Electronic Resource
    Electronic Resource
    Excitatory interactions between phrenic motoneurons: intracellular study in the cat (1989)
    Springer
    Experimental brain research 74 (1989), S. 131-138 
    Details
    ISSN: 1432-1106
    Keywords: Phrenic motoneurons ; Intracellular recording ; Interactions ; Recurrent EPSPs ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary 1. Intracellular recordings were made from 220 Phrenic Motoneurons (PM) in anaesthetized, spontaneously breathing cats, deafferented from C3 to C7, in order to look for somatic events related to the Recurrent Responses (RR) evoked in PM axons by repetitive stimulation of the phrenic nerve. RR appear sporadically at a constant latency, originate from a spinal nicotinic mechanism and can be evoked in a PM without the presence of an antidromic volley in its axon (Khatib et al. 1986). 2. Using stimuli effective for eliciting RR in axons, we failed to observe intracellularly somatic events corresponding to RR after the occurence of an antidromic action potential. RR were observed extracellularly in two cases, but in both cases the recording originated from axons. 3. We attempted to elicit somatic RR without a preceding antidromic action potential, using either parathreshold stimulation of the impaled PM, or suprathreshold stimulation of a phrenic strand which excluded the axon of the impaled PM. In both cases, RR-like events, with very stable latencies, appeared sporadically in 4/142 and 2/15 PMs respectively. 4. Parathreshold stimuli or stimulation of a strand were coupled with averaging of the synaptic noise in order to look for small events temporally related to the stimuli. Short latency small depolarizations, looking-like recurrent EPSPs, were revealed in 22/142 and 5/15 PMs respectively. 5. These results confirm the existence of interrelations between PMs, providing for re-excitation and coupling within the phrenic pool, in addition to centrally imposed synchronization.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00248286
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  • 17
    Electronic Resource
    Electronic Resource
    Binocular depth perception, visual acuity and visual fields in cats following neonatal section of the optic chiasm (1989)
    Springer
    Experimental brain research 74 (1989), S. 272-278 
    Details
    ISSN: 1432-1106
    Keywords: Cat ; Corpus callosum ; Optic chiasm ; Stereoacuity ; Visual acuity ; Visual fields
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary We studied the role of the transcallosal pathway in stereopsis by measuring binocular and monocular depth perception in two cats that had undergone section of the optic chiasm at the age of 21 d. To ensure that the surgery did not impair vision to the extent that depth perception could not be evaluated, visual acuity and visual fields were also measured. In both of the chiasm-sectioned animals the visual fields were reduced and the visual acuity was substantially lower than in normal cats, with a maximum of about 2 cyc deg-1. Binocular depth thresholds of the chiasm-sectioned cats were worse than those of the normal cat but were better than their own monocular thresholds. These results suggest that the chiasm-sectioned animals were still able to use binocular cues to judge depth and indicate that the indirect pathway through the corpus callosum is sufficient to mediate binocular depth perception.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00248860
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  • 18
    Electronic Resource
    Electronic Resource
    Demonstration of axonal branching of fibres from certain precerebellar nuclei to the cerebellar cortex and nuclei: a retrograde fluorescent double-labelling study in the cat (1989)
    Springer
    Experimental brain research 75 (1989), S. 15-27 
    Details
    ISSN: 1432-1106
    Keywords: Precerebellar nuclei ; Cerebellar cortex and nuclei ; Fluoro-Gold ; Rhodamine-B-isothiocyanate (RITC) ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The projections from certain brain stem precerebellar nuclei to the cerebellar cortex and nuclei have been examined in the cat by using the retrograde fluorescent double-labelling technique. Crystalline Fluoro-Gold was implanted into the left cerebellar nuclei from the contralateral side and rhodamine-B-isothiocyanate was injected into the overlying cerebellar cortex. The inferior olive, the lateral reticular nucleus, and the reticular tegmental pontine nucleus all contained double- as well as single-labelled neurons, and it was concluded that these nuclei have a high number of neurons whose axons branch to both the cerebellar cortex and nuclei. The neurons in the paramedian reticular nucleus and the pontine nuclei proper appear to project only to the cerebellar cortex.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00248525
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  • 19
    Electronic Resource
    Electronic Resource
    Modulation of short latency cutaneous excitation in flexor and extensor motoneurons during fictive locomotion in the cat (1989)
    Springer
    Experimental brain research 77 (1989), S. 57-68 
    Details
    ISSN: 1432-1106
    Keywords: Cutaneous EPSPs ; Fictive locomotion ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary We examined modulation of transmission in short-latency, distal hindlimb cutaneous reflex pathways during fictive locomotion in 19 decerebrate cats. Fictive stepping was produced either by electrical stimulation of the mesencephalic locomotor region (MLR) or by administration of Nialamide and 1-DOPA to acutely spinalized animals. Postsynaptic potentials (PSPs) produced by electrical stimulation of low threshold afferents (〈 2.5 times threshold) in the superficial peroneal (SP), sural, saphenous or medial plantar nerves were recorded intracellularly from various extensor (n = 28) and flexor (n = 24) motoneurons and averaged throughout the step cycle, together with voltage responses to intrasomatic constant current pulses (in order to monitor relative cell input resistance). Each motoneuron studied displayed rhythmic background oscillations in membrane potential and correlated variations in input resistance. The average input resistance of extensor motoneurons was lowest during mid-flexion, when the cells were relatively hyperpolarized and silent. Conversely, average input resistance of flexor motoneurons was highest during mid-flexion, when they were depolarized and active. The amplitude of the minimum-latency excitatory components of PSPs produced by cutaneous nerve stimulation were measured from computer averaged records representing six subdivisions of the fictive step cycle. Oligosynaptic EPSP components were consistently modulated only in the superficial peroneal responses in flexor motoneurons, which exhibited enhanced amplitude during the flexion phase. With the other skin nerves tested (sural, saphenous, and plantar), no consistent patterns of modulation were observed during fictive locomotion. We conclude that transmission through some, but not all, oligosynaptic excitatory cutaneous pathways is enhanced by premotoneuronal mechanisms during the flexion phase of fictive stepping in several cat hindlimb motor nuclei. The present results suggest that the patterns of interaction between the locomotor central pattern generator and excitatory cutaneous reflex pathways depend on the source of afferent input and on the identity of the target motoneuron population.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00250567
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  • 20
    Electronic Resource
    Electronic Resource
    Pharyngeal motoneurones: respiratory-related activity and responses to laryngeal afferents in the decerebrate cat (1989)
    Springer
    Experimental brain research 78 (1989), S. 336-344 
    Details
    ISSN: 1432-1106
    Keywords: Vagal pharyngeal nerve ; Glossopharyngeal nerve ; Single fibre recordings ; Respiratory-related units ; Superior laryngeal nerve ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary In decerebrate, paralyzed and artificially ventilated cats, we recorded the discharge of 64 motor axons supplying the pharyngeal muscles. Filaments containing motor axons, with discharges related to the respiratory cycle (phrenic nerve activity), were teased from the pharyngeal branches of the vagus and glossopharyngeal nerves. Most units (n = 41) fired only during expiration and exhibited a steady, a decreasing or a late augmenting discharge pattern. These units were found only in vagal filaments. Twenty three units discharged during inspiration and exhibited a steady, a late augmenting or a tonic discharge pattern. The inspiratory-related units were present in both the vagus (n=13) and glossopharyngeal (n=10) nerves. Nineteen of 20 pharyngeal inspiratoryrelated units tested were activated at short latency (range 3.4 to 8.0 ms) by stimulation of afferents in the superior laryngeal nerve (SLN). In 13 of these, such stimulation also suppressed their spontaneous activity. SLN stimulation elicited in all 17 pharyngeal expiratory-related units tested a short latency (range 0 to 8 ms) reduction of activity, followed in 7 units by an increase in activity. SLN stimulation occasionally evoked single or rhythmic multifibre bursts in the vagal pharyngeal filaments. These bursts, involving expiratory-related units, likely correspond to the buccopharyngeal stage of swallowing.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00228905
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  • 21
    Electronic Resource
    Electronic Resource
    Quantitative measurements of receptive field changes during antagonism of GABAergic transmission in primary somatosensory cortex of cats (1989)
    Springer
    Experimental brain research 78 (1989), S. 514-532 
    Details
    ISSN: 1432-1106
    Keywords: Bicuculline ; Inhibition ; Latency ; Receptive field profile ; Somatosensory cortex ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary In cortical area 3b of cats, responses of 76 single neurons to punctate indentations were recorded before and during iontophoretic administration of bicuculline methiodide (BMI), a GABAergic antagonist, at levels that did not affect spontaneous activity. Constant amplitude indentations were applied to selected sites along distalproximal and radial-ulnar axes that intersected the most sensitive area in the receptive field. Profiles of response magnitudes were used to measure receptive field dimensions before and during antagonism of GABAergic inhibition. Blockade of GABAergic transmission caused receptive field dimensions of 48 rapidly-adapting neurons to increase an average 141%, or nearly 2.5 times their original size. Analysis of the spatial distribution of inhibition indicated that in-field inhibition was larger than surround inhibition. During BMI administration, response latency was significantly longer for response elicited from the expanded territory than for responses elicited from within the original receptive field, suggesting that receptive field expansion might be mediated by multisynaptic intracortical connections. The magnitude of receptive field expansion was independent of receptive field size or peripheral location. In a substantial number of neurons, however, BMI produced asymmetric expansions that extended only in the proximal direction. For 9 slowly-adapting neurons, BMI produced measureable increases in receptive field dimensions, but these changes were significantly smaller than the changes in rapidly-adapting neurons.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00230239
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  • 22
    Electronic Resource
    Electronic Resource
    Actions of excitatory amino acid antagonists on synaptic potentials of layer II/III neurons of the cat's visual cortex (1989)
    Springer
    Experimental brain research 78 (1989), S. 489-500 
    Details
    ISSN: 1432-1106
    Keywords: NMDA receptor ; Visual cortex ; Excitatory amino acid ; Slice ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Actions of excitatory amino acid (EAA) antagonists on the responses of cells in layers II/III and IV of the cat's visual cortex to stimulation of layer VI and the underlying white matter were studied in slice preparations. Antagonists used were 2-amino-5-phosphonovalerate (APV), a selective antagonist for the N-methyl-D-aspartate (NMDA) type of EAA receptors, and kynurenate, a broadspectrum antagonist for the three types of EAA receptors. In extracellular recordings it was demonstrated that most of the layer II/III cells were sensitive to APV, while the great majority of the layer IV cells were not, By contrast, kynurenate suppressed the responses completely in both layers. Excitatory post-synaptic potentials (EPSPs) evoked by stimulation of layer VI and the while matter were recorded intracellularly from layer II/III neurons. To determine whether the EPSPs were elicited mono- or polysynaptically, the synaptic delay for each EPSP was calculated from a pair of onset latencies of EPSPs evoked by stimulation of the two sites. Forty-two percent of the layer II/III cells were classified as having monosynaptic EPSPs. In 60% of these monosynaptic cells, the rising slope of the EPSPs was reduced by APV while in the other 40%, it was not. In the former (APV-sensitive cells), subtraction of the APV-sensitive component from the total EPSP indicated that the onset latency of the NMDA receptor-mediated component was roughly equal to that of the non-NMDA component. In the latter (APV-resistant cells), only the slowly-decaying component was in part mediated by NMDA receptors. The conduction velocities of the afferent fibers innervating APV-resistant cells were slower than those of the APV-sensitive cells, suggesting that both types of cells are innervated by different types of afferents. The polysynaptic EPSPs of almost all layer II/III cells were sensitive to APV. The subtraction method indicated that the NMDA component had about the same magnitude as the non-NMDA components. When the slices were superfused by a Mg2+-free solution, the EPSPs were potentiated dramatically, but this potentiation was reduced to the control level during the administration of APV. Similarly, APV-sensitive components were potentiated during the administration of bicuculline, a selective antagonist for gamma-aminobutyric acid receptors of A type. These results suggest that NMDA receptors participate, at varying degrees, in excitatory synaptic transmission at most layer II/III cells in the cat's visual cortex, and their actions appear to be regulated by intracortical inhibition.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00230237
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  • 23
    Electronic Resource
    Electronic Resource
    Behavioural thermosensitivity after bilateral lesions of the lateral funiculi in the cervical spinal cord of the cat (1989)
    Springer
    Experimental brain research 78 (1989), S. 374-379 
    Details
    ISSN: 1432-1106
    Keywords: Thermosensitivity ; Spinal cord ; Ascending pathways ; Behaviour ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The behavioural thermosensitivity of six cats was measured before and after single stage, symmetrical, bilateral, surgical lesions of the cervical spinal cord. The lesions were aimed at an area in the most ventral parts of the dorsal halves of the lateral funiculi. Unilateral lesions of that area have previously been found to cause reproducible, although subtotal, contralateral thermosensory defects, which were attributed to interruption of the thermosensory spinothalamic pathway. The lesions of three of the present cats were found to be incomplete, and those animals showed no postoperative thermosensory deficiency. Two of the cats with complete lesions showed marked post-operative defects, especially immediately after the operations, but the third cat with a complete lesion showed no postoperative thermosensory defect at all. The differences between the last three animals have been compared to the irregularity of previous reports about thermosensitivity after spinal cord lesions in man and animals, and may depend on the testing technique, rather than differences of thermosensitivity per se.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00228909
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  • 24
    Electronic Resource
    Electronic Resource
    The distribution of intrinsic cortical axons in area 3b of cat primary somatosensory cortex (1989)
    Springer
    Experimental brain research 78 (1989), S. 501-513 
    Details
    ISSN: 1432-1106
    Keywords: Somatosensory cortex ; Interlaminar ; Corticortical ; SI ; Area 3b ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The morphology of single neurons in area 3b of cat primary somatosensory (SI) cortex was examined after horseradish peroxidase (HRP) injections. Neurons were labeled either by intracellular injection of HRP following intracellular recording or by small extracellular iontophoretic HRP injections. Both pyramidal and nonpyramidal neurons were labeled and reconstructed from serial sections. Their axons had local, interlaminar and interareal patterns of termination. Most neurons formed local axonal fields around their cell bodies and dendrites. Pyramidal neurons in cortical layer IV sent axons up into layers II and III, neurons in layers II and III sent axons down to layer V, and layer V neurons sent axons to layer VI as well as back to the upper layers. Layer VI neurons sent axons back to the upper cortical layers in a unique bowl-shaped pattern. The horizontal distribution of axons of pyramidal cells in layer III was extremely widespread. Axons of layer III neurons in area 3b terminated within 3b and area 1, but not in other areas of SI. Layer III neurons in area 1 distributed axon collaterals to all fields of SI as well as projecting a main axon to motor cortex. In general, the axon collaterals of area 3b pyramidal cells outside layer III remained confined to area 3b. Most of the nonpyramidal neurons labeled were basket cells in layers III and VI. These neurons formed dense axonal fields around their cell bodies, and none of their axons could be followed into the underlying white matter. The results of the present study demonstrate that area 3b somatosensory cortical neurons and their axons are vertically organized in a manner similar to that reported for other sensory cortical areas. They also show that widespread horizontal connections are formed by pyramidal neurons of layer III, and that these horizontal axons can travel for great distances in the cortical grey matter.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00230238
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  • 25
    Electronic Resource
    Electronic Resource
    Role of the sensorimotor cortex in postural adjustments accompanying a conditioned paw lift in the standing cat (1989)
    Springer
    Experimental brain research 78 (1989), S. 588-596 
    Details
    ISSN: 1432-1106
    Keywords: Motor cortex ; Conditioned movement ; Posture ; Balance control ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The role of the sensorimotor cortex in the postural adjustments associated with conditioned paw lifting movements was investigated in the cat. Cats were trained to stand quietly on four strain gauge equipped platforms and to perform a lift-off movement with one forelimb when a conditioned tone was presented. The parameters recorded were the vertical forces exerted by the paws on each platform, the lateral and antero-posterior displacements of rods implanted on the T2, T12, L5 vertebrae as well as their rotation, and the EMG of triceps and biceps of both forelimbs. Before lesion, the postural adjustment consisted of a “nondiagonal” pattern where the CG was displaced laterally inside the triangle formed by the three remaining supporting limbs. Here a lateral bending of the thoracic column toward the supporting forelimb could be observed. The associated EMG pattern consisted of an early activation of the triceps lateral head in the moving limb which was probably responsible for the body displacement toward the opposite side, and a late biceps activation associated with the lift. In the supporting forelimb, a coactivation of the biceps and triceps was usually present. After contralateral sensorimotor lesion, the conditioned lifting movements were lost for 4–15 days after the lesion, before being subsequently recovered. The same lateral CG displacement and bending of the back was seen after lesion as before, which indicates that the goal of postural adjustment was preserved. However, the means of reaching it were modified. In most of the intact animals, the CG displacement was achieved in one step, whereas in the animals with lesions, the displacement was made either according to a slow ramp mode or in a discontinuous manner involving several steps. The mechanisms responsible for this disturbance are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00230246
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  • 26
    Electronic Resource
    Electronic Resource
    The role of inhibitory processes in the formation of functional properties of neurons in vibrissal projection zone of the cat somatosensory cortex (1989)
    Springer
    Experimental brain research 76 (1989), S. 198-206 
    Details
    ISSN: 1432-1106
    Keywords: Somatosensory cortex ; Directional sensitivity ; GABA inhibition ; Picrotoxin ; Bicuculline ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The role of intracortical inhibitory processes in the formation of neuronal receptive fields in the vibrissal projection zone of the somatosensory cortex was studied. Iontophoretic application of picrotoxin and bicuculline blocks the inhibition and causes the loss of directional sensitivity in neurons. Activation of inhibition by distant glutamate application gives opposite results — neurons become direction sensitive. A dependence was found between spatial location of activated cells and the pattern of changes of their detector properties. Inhibitory processes caused by natural afferent stimulation lead to similar changes in the functional properties of neurons.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00253637
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  • 27
    Electronic Resource
    Electronic Resource
    Effects of dark rearing on the development of visual callosal connections (1989)
    Springer
    Experimental brain research 78 (1989), S. 203-213 
    Details
    ISSN: 1432-1106
    Keywords: Corpus callosum ; Development ; Vision ; Dark rearing ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary It is now well established that during normal postnatal development there is a partial elimination of the callosal projections of cortical areas 17 and 18 in the cat and that visual experience early in life can modulate this process. In the present experiments, we quantitatively studied the influence of light, per se, by rearing cats in total darkness. Dark rearing exaggerates the normally occurring partial elimination of immature callosal projections: it causes a significant reduction in the total number of neurons in both the supra-and infragranular layers that send an axon through the corpus callosum and slightly narrows the distribution of these neurons across areas 17 and 18. These data demonstrate that visual stimulation is not necessary either to initiate the partial elimination of immature callosal projections or to stabilize a large fraction of the callosal projections present at birth. However, normal visual stimulation is necessary for the stabilization of the normal complement of callosal projections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00230700
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  • 28
    Electronic Resource
    Electronic Resource
    Intercostal and abdominal muscle afferent influence on caudal medullary expiratory neurons that drive abdominal muscles (1989)
    Springer
    Experimental brain research 78 (1989), S. 219-222 
    Details
    ISSN: 1432-1106
    Keywords: Control of respiration ; Intercostal muscle afferents ; Phrenic nerve ; Abdominal muscle afferents ; Expiratory neurons ; Abdominal muscle control ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Our objective was to determine if caudal ventral respiratory group (VRG) expiratory (E) neurons that drive abdominal expiratory motoneurons in the lumbar cord respond to intercostal and lumbar nerve afferent stimulation. Results showed that 92% of medullary E-neurons that were antidromically activated from the upper lumbar cord reduced their activity in response to stimulation of external and internal intercostal and lumbar nerve afferents. We conclude that afferent information from intercostal and abdominal muscle tendon organs has an inhibitory effect on caudal VRG E-neurons that drive abdominal expiratory motoneurons.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00230702
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  • 29
    Electronic Resource
    Electronic Resource
    Synaptic potentials induced by postganglionic stimulations in cat bladder parasympathetic neurones (1989)
    Springer
    Pflügers Archiv 414 (1989), S. 235-244 
    Details
    ISSN: 1432-2013
    Keywords: Cat ; Urinary bladder ; Parasympathetic ganglion neurone ; Postganglionic stimulation ; Synaptic potentials
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Intracellular recording techniques were used to examine and compare synaptic potentials evoked by stimulating pre- and postganglionic nerve trunks in cat bladder parasympathetic ganglia. In the 76 ganglion cells exammed, two types of responses were recorded on stimulating the postganglionic nerve: an antidromic action potential (type Post NS1;n=30) or a fast excitatory postsynaptic potential (f-EPSP; type PostNS2;n=46) which resulted in an orthodromic-like action potential. In some of the cells exhibiting a PostNS1 response (n=19), a fast depolarization was superimposed on the antidromic spike. This depolarization was due to the synaptic activation of nicotinic receptors. In many of the cells exhibiting either PostNS1 or PostNS2 responses, repetitive stimulation of the postganglionic nerve induced a slow hyperpolarization. Applying nicotinic (hexamethonium, methonium, 0.5–1 mM), muscarinic (atropine, 1 μM), alpha-adrenergic (phentolamine, 1 μM) and purinergic (caffeine, 0.5–1 mM) receptor antagonists completely inhibited the tetanus-induced slow hyperpolarization in some cells (n=5). In other cells (n=15), a slow hyperpolarization persisted in the presence of these antagonists. These results indicate that stimulation of the postganglionic nerve trunk of cat bladder parasympathetic ganglia can elicit not only an antidromic action potential, but also synaptic potentials which are mediated by the activation of cholinergic (nicotinic and muscarinic), noradrenergic and purinergic receptors, as well as a non-cholinergic, non-alpha-adrenergic and non-purinergic synaptic potential.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00580969
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    Electronic Resource
    Electronic Resource
    Oro-facial dyskinesia and the sub-commissural part of the globus pallidus in the cat: role of acetylcholine and its interaction with GABA (1989)
    Springer
    Psychopharmacology 99 (1989), S. 381-385 
    Details
    ISSN: 1432-2072
    Keywords: Oro-facial dyskinesia ; Globus pallidus ; GABA ; Acetylcholine ; Behaviour ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The possible role of cholinergic mechanisms in the sub-commissural part of the globus pallidus (scGP) in the induction of oro-facial dyskinesia (OFD) was studied in cats. Local injections of the cholinergic agonist carbachol into the scGP elicited tongue protrusions in a dose dependent way (100–1000 ng/0.5 μl). The effect elicited by 1000 ng carbachol was selectively antagonized by the cholinergic antagonist scopolamine (10 μg/0.5 μl); this dose of scopolamine was ineffective when injected alone. The tongue protrusions resulted from both normal and abnormal movements: whereas normal movements simply consisted of protruding the flat tongue, abnormal movements implied a variety of movements, especially curling upwards the lateral side(s) or tip of the tongue inside or outside the oral cavity. The abnormal carbachol-induced tongue protrusions formed part of a syndrome marked by dyskinetic movements of the muscles of the eye, ear and cheek, and were identical to those seen previously after local injections of picrotoxin (250–500 ng). Intra-pallidal injections of the abovementioned dose of scopolamine had no effect on the tongue protrusions induced by local injections of 375 ng picrotoxin. However, local injections of 100 ng muscimol, which was previously found to attenuate significantly the effect of 375 ng picrotoxin and which was ineffective when injected alone, significantly attenuated the tongue protrusions induced by local injections of 1000 ng carbachol. These data suggest that the cholinergic effects are mediated via a GABAergic mechanism, but not vice versa. The results are discussed in view of GABAergic and anticholinergic therapies used in oro-facial dyskinesia.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00445562
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    Electronic Resource
    [3H]ICS 205-930 labels 5-HT3 recognition sites in membranes of cat and rabbit vagus nerve and superior cervical ganglion (1989)
    Springer
    Naunyn-Schmiedeberg's archives of pharmacology 340 (1989), S. 396-402 
    Details
    ISSN: 1432-1912
    Keywords: 5-HT3 receptors ; Radioligand binding ; [3H]ICS 205-930 ; Cat ; Rabbit ; Vagus nerve ; Superior cervical ganglion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The binding characteristics of [3H]ICS 205-930, a 5-hydroxytryptamine 5-HT3 receptor antagonist, were investigated in membranes prepared from cat and rabbit vagus nerve (VN) and superior cervical ganglion (SCG). The autoradiographic localisation of 5-HT3 recognition sites was also assessed using [3H]ICS 205-930 in slices from cat medulla oblongata, nodose ganglion and vagus nerve. [3H]ICS 205-930 bound to a homogeneous population of high affinity recognition sites in cat VN: Bmax = 201 ± 43 fmol/mg protein, pKD = 9.26 ± 0.17 and SCG: Bmax = 291 ± 40 fmol/mg, pKD = 9.35 ± 0.80 (n = 3). Competition experiments performed in membranes from cat VN and SCG with agonists and antagonists suggested the presence of a homogeneous population of [3H]ICS 205-930 recognition sites. Competition curves were steep and monophasic and were best fitted by a 1 receptor site model. The following rank order of affinity for [3H]ICS 205-930 binding sites was observed with antagonists: SDZ 206-830 = ICS 205-930 〉 BRL 43694 〉 SDZ 206–792 〉 quipazine 〉 MDL 72222 〉 metoclopramide 〉 mCPP and agonists: 2-methyl-5-HT = 5-HT 〉 phenylbiguanide. A similar profile was observed for a limited series of compounds in rabbit membranes. Drugs acting at 5-HT1, 5-HT2 and dopamine receptors (domperidone, spiperone and metergoline) showed very low affinities for [3H]ICS 205-930 recognition sites. The sites labelled with [3H]ICS 205-930 in vagus nerve and superior cervical ganglion of both species displayed the pharmacological profile of a 5-HT3 receptor. There was a significant correlation between the rank order of affinity of the tested compounds for [3H]ICS 205-930 recognition sites in cat and rabbit membranes and their rank order of affinity for 5-HT3 receptors from neuroblastoma-glioma NG 108-15 cells. Autoradiographic studies suggest that [3H]ICS 205-930 binding sites are present over and around the nodose ganglion cell somata, along certain fibers of the vagus nerve and in the terminal areas of this nerve in the medullar nucleus of the vagus. The present data demonstrate that [3H]ICS 205-930 identifies 5-HT3 receptors in preparations of cat and rabbit vagus nerve and superior cervical ganglion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00167040
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  • 32
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    Electronic Resource
    Carotid occlusion increases the release of endogenous GABA in the nucleus of the solitary tract (1989)
    Springer
    Naunyn-Schmiedeberg's archives of pharmacology 340 (1989), S. 764-766 
    Details
    ISSN: 1432-1912
    Keywords: Nucleus of the solitary tract (NTS) ; GABA release ; Carotid occlusion ; Blood pressure ; Push-pull cannula ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary In anaesthetized cats, the nucleus of the solitary tract was bilaterally superfused through push-pull cannulae with artificial cerebrospinal fluid (CSF) and the effect of carotid occlusion on the release of endogenous GABA was investigated. Bilateral carotid occlusion led to a rise in blood pressure which was associated with a very pronounced increase in the release rate of GABA in the nucleus of the solitary tract. The results demonstrate the hypertensive function of GABA in the nucleus of the solitary tract and the importance of GABAergic neurons of this nucleus for the central cardiovascular control.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00169687
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  • 33
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    Electronic Resource
    Gap junctions between odontoblasts revealed by transjunctional flux of fluorescent tracers (1989)
    Springer
    Cell & tissue research 258 (1989), S. 611-616 
    Details
    ISSN: 1432-0878
    Keywords: Cell communication ; Dye-coupling ; Odontoblasts ; Gap junctions ; Dentin sensitivity ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Cell communication between odontoblasts was investigated with the use of fluorescent-dye tracers; Lucifer Yellow CH (molecular weight = 457.3), and dextran-Lucifer Yellow CH (average molecular weight = 10000). Dyes were injected into cell bodies of individual odontoblasts via an intracellular microelectrode or into a group of cells through their processes, and passage to adjacent cells was examined with a fluorescence microscope. Lucifer Yellow CH appeared to diffuse very easily among odontoblasts, while dextran-Lucifer Yellow remained within the injected cell or cells. This efficient migration of Lucifer Yellow CH can be considered a functional manifestation of gap junctions between odontoblasts.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00218874
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  • 34
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    Electronic Resource
    NPY-, galanin-, VIP/PHI-, CGRP- and substance P-immunoreactive neuronal subpopulations in cat autonomic and sensory ganglia and their projections (1989)
    Springer
    Cell & tissue research 256 (1989), S. 259-273 
    Details
    ISSN: 1432-0878
    Keywords: Autonomic ganglia ; Spinal ganglia ; Sensory neurons ; Neurotransmitters ; Sweat glands ; Blood vessels ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The neuronal subpopulations in the cat stellate, lower lumbar and sacral sympathetic ganglia were studied with regard to the cellular distribution of immunoreactivity to tyrosine hydroxylase (TH), acetylcholinesterase (AChE) and various neuronal peptides. Coexistence of neuropeptide Y (NPY)- and galanin (GAL)-like immunoreactivity (LI) was found in a high proportion of the neuronal cell bodies; these cells also contained immunoreactivity to TH, confirming their presumably noradrenergic nature. Some TH- and GAL-immunoreactive principal ganglion cells lacked NPY-LI. Two populations (scattered and clustered) of vasoactive intestinal polypeptide (VIP)- and peptide histidine isoleucine (PHI)-positive cell bodies were found in the sympathetic ganglia studied. The scattered VIP/PHI neurons also contained AChE-LI, calcitonin gene-related peptide (CGRP)-and, following culture, substance P (SP)-LI. The clustered type only contained AChE-LI. In the submandibular and sphenopalatine ganglia, neurons were AChE- and VIP/ PHI-immunoreactive but lacked CGRP- and SP-LI. Many GAL- and occasional TH-positive neurons were found in these ganglia. In the spinal ganglia, single NPY-immunoreactive sensory neuronal cells were observed, in addition to CGRP- and SP-positive neurons. The present results show that there are at least two populations of sympathetic cholinergic neurons in the cat. Retrograde tracing experiments indicate that the scattered type of cholinergic neurons contains four vasodilator peptides (VIP, PHI, CGRP, SP) and provides an important input to sweat glands, whereas the clustered type (containing VIP and PHI) mainly innervates blood vessels in muscles.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00218883
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  • 35
    Electronic Resource
    Electronic Resource
    Nerve-induced secretion of parotid acinar granules in cats (1989)
    Springer
    Cell & tissue research 257 (1989), S. 549-554 
    Details
    ISSN: 1432-0878
    Keywords: Salivary secretion ; Parotid gland ; Exocytosis ; Secretory granules ; Autonomic nerve-stimulation ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Electron microscopy of cat parotid glands revealed great heterogeneity in the secretory granules of normal unstimulated acinar cells. Electrical stimulation of the parasympathetic nerve to the gland evoked a copious flow of parotid saliva which was accompanied by an extensive depletion of the secretory granules from the acinar cells. Exocytosis was captured as it was occurring by means of perfusion-fixation, and showed that the events occur in a conventional manner. Stimulation of the sympathetic nerve caused only a very small flow of saliva, and no acinar degranulation was detected. It can be concluded that the parasympathetic secretomotor axons provide the main drive for parotid acinar degranulation in the cat. This contrasts with the rat in which sympathetic impulses provide the main stimulus for parotid acinar degranulation. These dissimilarities serve to emphasise how extensively species differences may influence autonomic responses in salivary glands.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00221465
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  • 36
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    Electronic Resource
    Molecular interactions in aqueous solutions: The role of random fluctuations of external parameters and of thermodynamic instabilities (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 113-124 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A biological system usually operates under nonstable values of relevant parameters, such as pH, temperature, and ionic strength. The question therefore poses whether such fluctations do affect its relevant processes. Experimental studies on the role of random temperature fluctuations on functional encounters of biostructural polymer molecules, and consequent self-assembly of supramolecular structures, have evidenced an additional, noise-induced order of these structures. This type of effect is the result of nonlinearity in physical systems, and the case of a biosystem is especially interesting. As recent experiments have shown, spinodal decomposition resulting from thermodynamic instability may favor the onset of the supramolecular ordering process. If the random fluctuations of temperature are imposed in such conditions of thermodynamic instability, their ordering effect is further enhanced.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350106
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  • 37
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    Electronic Resource
    Theoretical approaches to interactions between biomolecules: Legends and approximations to reality (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 167-180 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: There are significant differences between the conditions for chemical and biochemical reactivity. There-fore, models for treating chemical reactions are mostly not suitable for investigating interactions and transformations of bio(macro)molecules. Common features of numerous processes occurring in vivo and in vitro (such as the role of water, ions, and colloids and the significance of Helmholtz energy surfaces) are outlined. Some characteristics of a model suitable for studying van der Waals interactions between biomacromolecules, based on Brownian dynamics and the Lifshitz theory, are described.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350110
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  • 38
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    Electronic Resource
    A comparative analysis of the active site properties of the resting states of cytochrome c peroxidase, metmyoglobin, and catalase (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 181-191 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Quantum chemical studies (INDO-RHF-SCF) have been made for the resting state active sites of three closely related heme proteins, cytochrome c peroxidase (CCP), metmyoglobin (MMB), and catalase (CAT). The relative energies of the germane sextet, quartet, and doublet spin-states of each active site were calculated. Both CCP and MMB have similar heme units, consisting of an Fe(III)-protoporphyrin-IX with an imidazole and water as axial ligands. Our calculations show that the larger doming of the porphyrin, greater out-of-planarity of the iron, and the shorter iron-water distance in MMB leads to a sextet ground state with a low-lying quartet state. By contrast, the order of these two states is reversed in CCP, when a neutral imidazole is used as the endogenous axial ligand. An imidazolate ligand, on the other hand, which is an extreme representation of the H-bonding believed to occur in CCP with a nearby aspartate residue, leads to a sextet ground state with a low-lying quartet state. Assuming at least a partially anionic ligand in the intact protein, it follows that the quartet contribution to the ground state properties will be larger in CCP than in MMB. These predictions are consistent with the observed differences in the temperature-dependent magnetic susceptibility for these two proteins. The present results suggest that the experimentally observed Mössbauer resonance spectra of CCP should be reinterpreted in terms of sextet and quartet state contributions to the electric field gradient. Calculations for catalase, which has a single phenolate ligand, result in a sextet ground state with a low-lying quartet state consistent with available Mössbauer and magnetic susceptibility data. Our calculations of the Im- form of CCP show that it more closely resembles CAT. Thus, the effect of proton transfer in CCP can account at least in part for the similarities between CCP and CAT function. Minor differences in ground spin-state and electronic properties calculated for CCP and MMB, however, cannot explain why MMB does not have significant peroxidase activity. The different functions of MMB and CCP must then be due in part to other known differences in their protein environment such as polar residues around the distal ligand binding pocket of CCP, which are absent in MMB, and could help its transformation to an active oxidizing state.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350111
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  • 39
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    Electronic Resource
    Noncovalent interactions of medium strength. A revised interpretation and examples of its applications (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 223-239 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Recent studies performed in our group on a classical problem of quantum chemistry, with strong implications for theoretical biochemistry and pharmacology, are here summarized. Ab initio descriptions of noncovalent interactions, and in particular H bonds and acid-base couples, have been reexamined using as novel tools the decomposition of ΔE with the inclusion of CP corrections and a further decomposition of the ΔE components into group contributions. Some results of systematic analyses performed over H-bonded dimers are reported, supplemented by a successful application of this approach to a problem of noticeable economic importance (the identification of catalysts for the industrial synthesis of tensioactives). A new feature, presented here for the first time, is the extension of the CP-corrected decomposition of ΔE to bimolecular interactions in solution.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350115
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  • 40
    Electronic Resource
    Electronic Resource
    New numerical approaches to the solution of the N-well Schrödinger equation (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 297-303 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two new numerical methods for solving the Schrödinger equation for an N-well periodic potential are presented. One is a diagonalization method based on Floquet-Bloch formalism, and the other is a renormalized Numerov-Cooley method with periodic boundary conditions. The numerical superiority of these methods over the standard diagonalization technique is demonstrated. The methods are illustrated by applications to internal rotation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350206
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  • 41
    Electronic Resource
    Electronic Resource
    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350301
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  • 42
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    Electronic Resource
    Conformational studies on L-serine phosphate and hydrated L-serine phosphate using ab initio SCF calculations (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 395-407 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio MO-LCAO-SCF calculations using an STO-3G basis set were performed to find the most stable conformations of L-serine phosphate and hydrated L-serine phosphate. The most favorable conformation of L-serine phosphate is found to be one where the bond sequence O—C—C—C is trans and P—O—C—C gauche, and a very short hydrogen bond is formed between an oxygen atom of the phosphate group and a hydrogen atom of the ammonium group.For hydrated L-serine phosphate, a bridge-type hydration in which a water molecule links a phosphate oxygen and an ammonium hydrogen displays particularly low energy. In the four-hydrated L-serine phosphate anion, the most favorable conformation is such a bridged one having a rather extended configuration with regard to the bond sequences O—C—C—C and P—O—C—C.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350305
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  • 43
    Electronic Resource
    Electronic Resource
    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 457-457 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350310
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  • 44
    Electronic Resource
    Electronic Resource
    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350401
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  • 45
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    Electronic Resource
    A many-body diagrammatic theory of rotation-vibration spectra (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 495-512 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A many-body diagrammatic perturbation theory of rotation-vibration spectra is elaborated. The present approach is based on two many-body techniques, namely on the second quantization formalism (a rotating-vibrating molecule is formally treated here as a system of interacting vibrons, obeying the Bose-Einstein statistics) and the many-body diagrammatic theory of a model Hamiltonian, initially suggested in the microscopic theory of nuclei and in the last decade very frequently exploited in the accounting for the correlation effects in many electron systems. In the framework of this theory, the rotation-vibration energies are determined as the eigenvalues of a finite-dimensional model eigenproblem.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350405
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  • 46
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    Electronic Resource
    Projection operators and Clebsch-Gordan coefficients for projective representations (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 441-456 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Previous discussions of the bases and projection operators for projective representations are analyzed and alternatives are proposed. Detailed proofs are provided for a result which is often assumed or proved within unacceptable limitations, namely that the form of the projection operators which is standard for vector representations is also valid for unitary projective representations. These proofs provide necessary conditions for this result, and they are constructed in terms of the definition given for the bases of projective representations. The calculation of Clebsch-Gordan coefficients for projective representations by means of the projection operators is discussed. Whereas in the method of Dirl the work is carried out entirely in terms of the matrix representations, and the symmetrization of the bases has to be considered in a second step, all the work of this paper is conducted starting from the symmetrization of the bases of the projective representations, so that those two steps are carried out simultaneously.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350309
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  • 47
    Electronic Resource
    Electronic Resource
    Eigenvalue search by diagonalization in the scattered wave method (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 577-580 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350410
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  • 48
    Electronic Resource
    Electronic Resource
    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350501
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  • 49
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    Electronic Resource
    Contraction operator over electronic fock space. II. Weak representability problem (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 629-647 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two approaches in treating the weak representability problem for density operators are studied. In the first approach this problem is reduced to the minimization of a certain distance function. The second approach is based on inductive generation of linear inequalities for diagonal elements of the second-order density operators. Generalization of Kuhn-Yoseloff's results is also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350505
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  • 50
    Electronic Resource
    Electronic Resource
    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350601
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  • 51
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    Hyperpolarizability approximationsDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 761-767 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The approximation of hyperpolarizabilities through the use of operator inequalities is sketched. Previously applied methods to ordinary polarizabilities are extended. They lead to expressions involving moments of oscillator strength distributions related through sum rules to ground state properties. Systematic applications of new formulae are suggested.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350612
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  • 52
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    Electronic Resource
    Some remarks on the perturbation and variation-perturbation calculations of the free energy for quantum systemsDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 839-850 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A generalization of the Gibbs-Bogoliubov inequality F ≤ F0 + 〈H - H0〉0 for the free energy F is studied which leads to a variation principle for this quantity that may be of importance in certain computational applications to quantum systems. This approach is coupled with a study of the perturbation expansion of the free energy for a canonical ensemble with H = H0 + λV in the general case when H0 and V do not commute. The second- and high-order derivatives of the free energy with respect to the perturbation parameter λ are calculated. From the second-order term is finally obtained a second-order correction to the previous variational minimum for the free energy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350619
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  • 53
    Electronic Resource
    Electronic Resource
    Reaction ergodography for the additions of HLi and its dimer to acetylene (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 5-14 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ab initio calculation has been performed with the addition pathways of HLi and its dimer to acetylene at the RHF/3-21G basis set. It shows that the reaction mechanisms of these two reactions are rather similar. In either of two reaction pathways, there is a meta-stable molecular complex near the isolated reactant state. This kind of addition can be treated approximately as the unimolecular reaction in which the molecular complex rearranges into the product. We have estimated the activation entropies and the statistical A factors of these two reactions by the use of RRKM theory. Frontier molecular orbital analysis of these two transition states reveals their HOMOS to be formed from both HOMO-LUMO and HOMO-HOMO interactions.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360103
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  • 54
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    Sur la theorie des equations de Hartree-Fock dependent du temps. V. Etude d'un modele spherique a 2 electrons. Calcul du tenseur d'hyperpolarisabilite d'ordre 3 (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 67-91 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In order to apply the TDHF equations in the matrix form we established previously, we conceive a model for which the static Hartree-Fock equations are rigorously solved; so we study problems only linked to the TDHF method, independent of any further approximation (for example, of LCAO type). This model is made of a spherical box containing electrons subject to a particular potential. We solve, numerically, the TDHF equations at different orders, and we calculate the third order hyperpolarizability tensor. We then compare our results with the ones given by a variation-perturbation method.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360109
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  • 55
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    Electronic Resource
    Explicit representation of Gel'fand-Tsetlin states in clifford algebra unitary group approach (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 127-140 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A explicit expression for the unitary group Clebsch-Gordan coefficients, which couple two fully antisymmetric single-column states into the two-column Gel'fand-Tsetlin states, is given in terms of isoscalar factors for the canonical subgroup chain U(n) ⊃ U(n - 1) ⊃ … ⊃ U(1). The isoscalar factors are expressed through the step numbers labeling canonical basis states and enable a straightforward construction of Gel'fand-Tsetlin states in the Clifford algebra unitary group approach, without the use of the tables for the symmetric group outer-product reduction coefficients.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360205
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  • 56
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    On the present situation of quantum chemistry: Chairman's introductory remarks at the 6th ICQCInvited Paper presented at the 6th International Congress in Quantum Chemistry, Jerusalem, Israel, August 21-27, 1988. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 191-199 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360304
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  • 57
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    Lie algebraic approach to the scattering system He + H2 (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 379-389 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this article, the Hamiltonian for the scattering of the He + H2 system is given by using the interaction potential V(X, Y, Θ) determined by experiments and the semiclassical method. From this Hamiltonian we find a dynamical algebra h6. The statistical expectation of the energy and the transition probability of H2, Pn→m, are derived; therefore, selection rules have been found easily.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360320
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  • 58
    Electronic Resource
    Electronic Resource
    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 427-427 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360323
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  • 59
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    Ab-Initio MRD-CI calculations for breaking a chemical bond in a molecule in a crystal or other solid environment. II.H3C - NO2 decomposition of nitromethane in a nitromethane crystal with voids (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 353-368 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Recently we extended our strategy for MRD-CI (multireference double excitation-configuration interaction) calculations based on localized/local orbitals and an “effective” CI Hamiltonian for molecular decompositions of large molecules to breaking a chemical bond in a molecule in a crystal or other solid environment. Our technique involves solving a quantum chemical ab-initio SCF explicitly for a system of a reference molecule surrounded by a number of other molecules in the multipole environment of more distant neighbors. The resulting canonical molecular orbitals are then localized and the localized occupied and virtual orbitals in the region of interest are included explicitly in the MRD-CI with the remainder of the occupied localized orbitals being folded into an “effective” CI Hamiltonian. The MRD-CI calculations are carried out for breaking a bond in the reference molecule. This method is completely general. The space treated explicitly quantum chemically and the surrounding space can have voids, defects, deformations, dislocations, impurities, dopants, edges and surfaces, boundaries, etc. We previously applied this procedure successfully to the H3C—NO2 bond dissociation of nitromethane in a nitromethane crystal with extensive testing of the number of molecules that have to be included explicitly in the SCF and how many molecules have to be represented by more distant multipoles. The results indicated that it took more energy to dissociate the H3C—NO2 bond when the nitromethane molecule was in the crystal than it did to dissociate that bond in the free nitromethane molecule. In this present study we have investigated the effect of voids (both in the nitromethane molecules treated explicitly in the SCF and those in the environment represented by multipoles) on the calculated H3C—NO2 bond dissociation energies.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360318
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    Quantum mechanical calculations on vibronic activity in the MCD spectra of carbonyl compounds (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 417-425 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The magnetooptical properties (B terms) vibronically induced have been calculated for a series of carbonyl compounds in the region of the first absorption band. The rules deduced experimentally for the signs and sizes of the B terms induced by vibrations of different symmetry are generally confirmed by these calculations.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360322
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  • 61
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    Orthogonally spin-adapted coupled-cluster equations involving singly and doubly excited clusters. Comparison of different procedures for spin-adaptation (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 429-453 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A particularly compact form of the orthogonally spin-adapted coupled-cluster equations involving all singly and doubly excited clusters is derived for the general case of a non-Hartree-Fock closed-shell reference determinant. The diagrammatic approach based on the graphical methods of spin algebras is applied. The relationship of different diagrammatic procedures for spin-adaptation, employing both bare and spin-adapted two-electron interaction vertices, is discussed. A comparison with the results obtained with algebraic spin-adaption approaches is also given.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360402
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  • 62
    Electronic Resource
    Electronic Resource
    Surface states in deformed and perturbed diatomic crystals (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 553-561 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic properties of a one-dimensional diatomic crystal have been analyzed by using the MO-LCAO method in the tight binding approximation, with mathematical techniques involved in setting up and solving difference equations. The approach gives the exact sets of analytic solutions for both localized and nonlocalized states. The theory of surface states is developed as a characteristic value problem. To illustrate the method the surface states for a semiinfinite crystal which contains a local imperfection at the surface were examined. It appears that this method has advantages over previous methods developed to solve surface problems in crystalline lattices.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360503
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  • 63
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    Electronic Resource
    Quantal approach to study the structure of triatomic I2 ⃛ X (X = He, Ne) VDW clusters (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 633-646 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Energy levels of I2 ⃛ X van der Waals (VDW) molecules, where X is a rare gas atom (X = He, Ne) are obtained in an approximate way by using cofocal elliptic coordinates and taking the I2 internuclear axis as a quantization axis. This is the starting point to study vibrational predissociation (VP) of larger I2 ⃛ Xn (n ≥ 2) clusters, where a good energetic description may provide accurate initial conditions from which trajectory calculations can be carried out.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360508
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  • 64
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    Electronic Resource
    New derivation of the Sasaki-Ohno formula of the sanibel coefficients (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 669-670 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360511
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  • 65
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    Electronic Resource
    Symmetric and symmetry-broken Hartree-Fock solutions of one-dimensional models (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 659-667 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Pariser-Parr-Pople Hartree-Fock crystal orbital calculations (both restricted and unrestricted versions) are performed for one-dimensional models of π-electron polymers. The π-electron band structures corresponding to symmetric and nonsymmetric solutions have been calculated. To investigate the influence of the form of the interelectronic interaction, the calculations were performed with the Mataga-Nishimoto (MN) formula and a modified Mataga-Nishimoto (MMN) formula for two-electron integrals. We have found that curves of the points of the minimum total energy per unit cell for the alternating models are very similar, but band structures and energy gaps are quite different when the MN formula was substituted with the MMN formula for two-electron integrals.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360510
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    Application of cholesky-like matrix decomposition methods to the evaluation of atomic orbital integrals and integral derivatives (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 673-688 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: When viewed as a square two-indexed matrix, the array of atomic orbital-based, two-electron integrals (ij|kl) is a positive semidefinite array. Beebe and Linderberg showed, in 1977, that actual or near linear dependencies often exist within the types of atomic orbital basis sets employed in conventional quantum chemical calculations. In fact, large (i.e., higher quality) bases were shown to be substantially more redundant than smaller or more spatially separated bases. In situations where there exists significant basis near redundancy, the rank (r) of the (ij|kl) ≡ Vl,J matrix of integrals will be significantly smaller than the matrix dimension M. When this occurs, it proves computationally tractable to decompose the M-dimensional matrix V into components L (V = LLT) which contain all of the information needed to form the full V matrix. The Cholesky algorithm allow such a decomposition to be carried out and forms the basis of the work described here. The method is found to be highly successful in reducing the number of integrals and integral derivatives that must actually be calculated. In particular, results on the C2 molecule indicate that the algorithm can be superior to traditional methods of integral derivative generation if the orbital basis is large enough to contain appreciable near redundancy. In contrast, results on benzene with a more spatially delocalized basis show that conventional methods are preferred whenever substantial basis (near) redundancy is not present.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360602
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    Electronic Resource
    Ru-Oxo catalyzed epoxidations and the woodward-hoffmann rules (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 773-790 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An analysis of the pathways and intermediates for the epoxidation of olefins using a Ru(IV)-oxo model complex is presented. Simple bonding concepts, coupled with INDO/1 semiempirical MO calculations, provide a description of the metal-oxo/olefin interaction that agrees well with experimental facts. Concerted [1 + 2] and [2 + 2] pathways are investigated and found to lead to unfavorable orbital interactions as with organic analogues. Nonconcerted process (those in which one bond is formed before the second), which connect the two concerted pathways, are preferred. A nonconcerted [1 + 2] pathway is preferred over a nonconcerted [2 + 2] pathway on the basis of less steric repulsions between the olefin and the metal ligands. Also, all open structures (those with one C—O bond formed) investigated minimized to bound epoxides. In the most favorable pathway, a nonconcerted [1 + 2] pathway, radical cation character on the terminal carbon increases as the nonconcerted process is induced. Preference for the bound epoxide intermediate over the oxometallocycle is simply explained by partial charge considerations.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360609
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    Electronic Resource
    Portrait of Professor Ivar Waller (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 701-701 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350602
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    Publications by Ivar Waller (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 709-710 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350605
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  • 70
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    Orthogonalization in momentum spaceDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 735-743 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Since the overlap integral between two functions in position space is the same as the overlap integral between their counterparts in momentum space, there is an intimate connection between orthonormalization procedures in the two spaces. It is pointed out that in certain cases this situation can be used to simplify the orthogonalization.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350609
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    On particle-antiparticle mirror symmetryDedicated to Professor Ivar Waller on the occasion of his 90th birthday. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 769-778 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: After a brief review of the historical development of the concept “antiparticle,” some recent theoretical results on CP violation are reviewed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350613
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    A theoretical study of the diffuseness of the V(1B1u) state of planar ethyleneDedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 813-825 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ground (N) state and the 1B1u(V) excited state of planar ethylene have been studied at the CPF and MR-SDCI levels of theory, using an extended CGTO basis set of the ANO type. The investigation especially addresses the near-degeneracy problem in the ground state and the coupling between the diffuse character of the π* orbital and the amount of correlation included in the wave function of the V state. The MR-SDCI results yield a vertical excitation energy in the range 7.8-8.0 eV, whereas the CPF result is 7.9 eV. The best MR-SDCI result for 〈1π*‖z2‖1π*〉 is 7.8, whereas CPF calculations based on MR-SDCI INOS give the value 6.7. It is clear from the results that these numbers have not converged and that more extended calculations than was possible in the present work would yield an even more compact wave function.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350617
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  • 73
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    Scattering of fast electrons and X-rays from molecules: CH4 and C2H2Dedicated to Professor Ivar Waller. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 869-885 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Self-consistent-field (SCF) wave functions are used to calculate cross sections for the elastic and inelastic scattering of fast electrons and x-rays from CH4 and C2H2 molecules. The effects of basis set choice and free rotation on these cross sections are investigated. The utility of an approximate scheme to correct SCF inelastic cross sections for the effects of electron correlation is examined. The probability density for the interelectronic distance, or radial intracule density, is obtained and discussed.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350621
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    Electronic Resource
    On the validity of the mass-velocity operator in quantum chemistry (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 15-18 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of the validity of the mass-velocity operator in computational quantum chemistry is discussed. The opinion that the mass-velocity operator is incorrect is shown not to be well founded.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360104
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  • 75
    Electronic Resource
    Electronic Resource
    Spin adaptation of antisymmetrized geminal product wave functions (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 35-48 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A spin-free polynomial representation of antisymmetrized geminal products is presented for several cases. In particular, products of identical geminals, which possess different spin multiplicity, are considered. The cases of singlet geminals, singlet geminals with one or two triplet geminals coupled to the lowest possible spin multiplet, and triplet geminals coupled to an arbitrary multiplet are considered in detail, and explicit polynomial representation is given.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360106
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    Electronic Resource
    On the Ricatti equation for eigenvalue problems (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 61-65 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Riccati equation is shown to be suitable for obtaining implicit approximate analytic expressions for the eigenvalues of quantum-mechanical systems. The Hamiltonian operator H = (1/2)p2 - (Z/r) + λr2 is used as a test example, and the resulting formulae are modified to deal with the Zeeman effect in hydrogen.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360108
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  • 77
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    Electronic Resource
    Perturbative virtual SCF CI treatment for energy levels of coupled oscillator systems (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 49-60 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A perturbative SCF CI treatment to obtain energy levels of coupled oscillator systems is proposed. The method uses the virtual SCF basis set, and the SCF equations are solved by means of a perturbative treatment that provides the diagonal matrix elements involved in the CI calculation. The off-diagonal matrix elements are calculated using a commutation relationship derived from exact quantum theorems. Numerical results for several systems are obtained and compared with those from others SCF, SCF CI, and variational treatments.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360107
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  • 78
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    Electronic Resource
    A classical path approach to reactive scattering (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 179-186 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A recently proposed (semiclassical) classical path method for treating reactive scattering is reviewed. This method exploits properties of hyperspherical coordinates which allow a collision coordinate to be defined without reference to the arrangement of the particles. The coordinate space is divided into classical and quantal subspaces such that the description of the “arrangement” is quantal. Selected results are presented for the three-dimensional D + H2 → HD + H reaction.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360209
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  • 79
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    Electronic Resource
    Transport of excitation energy in a three-dimensional doped molecular crystal (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 141-155 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We report here a theoretical formulation of the transport of excitation energy in a three-dimensional molecular crystal containing one impurity. The excitation is assumed to be localized in the jth site at time t, and the expression for the probability of finding the excitation at some other site j′ at a later time t′ is derived. The probability is given by the correlation function \documentclass{article}\pagestyle{empty}\begin{document}$ \left\langle {\hat P_j (t)\hat P_j (0)} \right\rangle $\end{document}, where \documentclass{article}\pagestyle{empty}\begin{document}$ \left\langle {\hat P_m } \right\rangle $\end{document} represents the site projection operator, |m〉 〈m|. In our derivation we neglect the interaction among excitons of different bands, account for the presence of the impurity by adding a small perturbation term to the pure crystal Hamiltonian, and calculate the exciton solutions through first order. We consider a general impurity; that is, the trap depth is nonvanishing and may even be complex. The exciton-phonon interaction is taken to be linear in lattice displacement vectors; we assume that the short time behavior of \documentclass{article}\pagestyle{empty}\begin{document}$ \left\langle {\hat X} \right\rangle _{{\rm phonon}} $\end{document} gives the dominant contribution to the physical property X being studied and solve the dynamical problem by using a time-dependent effective potential consisting of fluctuations around the equilibrium average exciton-phonon interaction. Several limiting cases are briefly discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360206
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    Electric field variant ket for the calculation of dynamic polarizabilities. Application to H2O and N2 (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 169-178 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The use of a new time-dependent ket, variationally determined as a linear combination of Slater determinants associated with an electric field variant factor, provides an efficient technique for the calculation of dynamic polarizability tensors. Including electron correlation, the method is applied to the evaluation of the frequency-dependent polarizability of H2O and N2 and can be used even when the photon energy is near the excitation energy. With relatively small basis sets, calculated polarizabilities and resonance frequencies are in good agreement with experimental values for H2O but have to be improved for N2.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360208
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  • 81
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    Masthead (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360301
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    Editor's preface (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 189-190 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360303
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  • 83
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    Charge density by the use of the hiller-sucher-feinberg identity. Perturbative corrections and configuration interaction effects (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 213-223 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Configuration interaction (CI) calculations are carried out for He atom and H2, LiH, and BH molecules in order to obtain the value of the charge density at the nucleus by the use of the Hiller-Sucher-Feinberg (HSF) identity. The HSF density also can be calculated with the double perturbation theory based on the Møller-Plesset-type theory and also on the Epstein-Nesbet type. It is found that each value of the HSF density for these perturbative corrections is very similar to the corresponding value by the CI with single- and double-electron excitations. Especially for the He atom, the HSF density value by the full-CI wave function coincides with the exact value of the charge density in three significant figures. The electron correlation effects are found to be small but cannot be ignored in the HSF density. It can be shown that the superiority of the HSF density over the usual delta-function-type density is excellently confirmed.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360306
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    Ab initio MO calculations of hyperfine coupling constants. A basis set study for 19F, 35Cl, 19F2-, and 35Cl2- (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 265-275 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hyperfine coupling constants (HFCC) of the 19F and 35Cl atoms and the 19F2- and 35Cl2- radical anions have been calculated by the unrestricted Hartree-Fock (UHF) method using polarization and diffuse functions with contracted double-zeta as well as uncontracted basis sets. The Adip values are fairly insensitive to changes in the basis set and show good accordance with experimental and other theoretical studies. The isotropic HFCCS aN of 19F, 19F2-, and 35Cl2- show strong dependence on d functions and the state of contraction of the s, p set. Spin-projected UHF wave functions lead to better agreement with experiment.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360310
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  • 85
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    Electronic Resource
    Computational chemical studies of chiral stationary-phase models: The nature of the Pi interaction in complexes of methyl N-(2-naphthyl) alaninate with N-(3,5-dinitrobenzoyl)leucine n-propylamide (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 313-317 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The pi interaction in complexes of (S)-methyl N-(2-naphthyl)alaninate with (S)- and (R)-N-(3,5-dinitrobenzoyl)leucine n-propylamide was investigated with Hartree-Fock and second-order Møller-Plesset perturbation theory calculations using the STO-3G basis set. For each complex, the geometry of the model of the pi interaction (i.e., naphthalene and 1,3-dinitrobenzene) was derived directly from the complex geometry which was relaxed by the semiempirical quantum-mechanical AM1 method. At the level of treatment used herein, our results are in agreement with our earlier AM1 interaction energy calculations in which the pi interaction, one of the three primary interactions proposed in models of the aforementioned complexes, is attractive and of equal strength (ca. 0.8 kcal/mol) in both complexes.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360314
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  • 86
    Electronic Resource
    Electronic Resource
    Proton transfer and solitonic excitations in model one-dimensional hydrogen-bonded systems (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 319-323 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The solitonic models of proton transfer in a molecular hydrogen-bonded chain have been examined with respect to the shape of protonic interaction potential. The kink-like excitations with quadratic, quartic, Morse, and Toda interactions are reported and analyzed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360315
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  • 87
    Electronic Resource
    Electronic Resource
    Self-interaction-corrected electronegativities and hardness for atoms (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 455-472 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Electronegativity χ and hardness η for 54 atoms and their positive and negative ions are calculated by means of self-interaction-corrected DFT including correlation terms. The exchange potential energy is treated by local spin density approximation corrected to account for self-interaction effects as suggested by Rae. The highest occupied orbital eigenvalues for ions are identified to the chemical potential μ± for positive and negative charged atoms depending upon the developing charge process. Values of χ±δ and η± for the different ionic species are given for several values of δ. Average values for 〈χ〉 and 〈η〉 in the sense of Mulliken finite formula for neutral atoms are also tabulated and compared with Mulliken values from experimental data. The agreement among them is almost quantitative.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360403
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  • 88
    Electronic Resource
    Electronic Resource
    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 537-537 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360410
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  • 89
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    Electronic Resource
    Are oxygen rings (On) and their negative ions (On-) unstable?This article was originally submitted for publication in the 1988 Sanibel Proceedings. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 545-552 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Oxygen clusters of the equilateral ring types On and their negative ions On- are studied by the recently developed pictorial-topological quantum chemistry method, VIF (valency interaction formulas), of this author. The species are found to be of high energy relative to separated oxygen atoms, the cause being evident from the VIF pictures. The odd n rings should be at local minima but are not likely to have observable negative ions. The even n rings have distortional instabilities, yet their negative ions are more likely to be observed as transients in beam experiments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360502
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  • 90
    Electronic Resource
    Electronic Resource
    Ab initio SCF study of the interaction between L-serine phosphate and ammonia (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 587-598 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The possible conformational changes of L-serine phosphate due to the interaction with ammonia are investigated by means of ab initio MO-LCAO-SCF calculations, using a supermolecule approach and an STO-3G basis set. The most favorable conformation of a four-hydrated L-serine phosphate anion is found to be changed by the binding of an ammonium ion. Cointeraction of ammonia and NH4+ suggests another conformational change through the displacement of the bridging water molecule of the polyhydrated L-serine phosphate anion.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360506
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  • 91
    Electronic Resource
    Electronic Resource
    Announcement (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 671-672 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360512
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  • 92
    Electronic Resource
    Electronic Resource
    Generalized statistical approach to the study of interatomic interactions (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 267-275 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We present a simple model for calculating the interatomic interaction energies in the electron gas approximation. We use a generalization of the supermolecular electronic density which includes a density overlap term. We present numerical calculations for the He-He interaction as an illustration of the method.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350203
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  • 93
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    Electronic Resource
    Theoretical study of some heterocyclic amines with applications to the chemistry of 9-amino-1,2,3,4-tetrahydroacridine (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 315-324 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 9-Amino-1,2,3,4-tetrahydroacridine (THA), a potent cholinesterase inhibitor, was recently used in the treatment of Alzheimer's disease. On attempting to prepare a dihydropyridine ⇆ pyridinium salt-based redox chemical delivery system (CDS) to enhance brain delivery of THA, several of the practical synthetic challenges were examined by using a theoretical MO approach. The structures, reactivities and stability of THA, derivatives of THA and a model compound, 4-aminopyridine, a simple dibasic heterocyclic amine, were studied in the framework of the AM-1 approximation. The study included the possible protonated forms of THA and 4-aminopyridine. The calculated heats of formation showed that ring nitrogen protonated forms are more stable for both THA and 4-aminopyridine. The calculated heats of formation showed that ring nitrogen protonated forms are more stable for both THA and 4-aminopyridine, consistent with experimental results. Electron delocalization is responsible for the remarkable stability of these molecules and for the observed lack of reactivity of the amino group, both in the basic and protonated forms. The site of N-alkylation of the 9-nicotinamide derivative of THA (an intermediate in the synthesis of THA-CDS) is controlled by electronic, thermodynamic, and steric factors.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350208
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  • 94
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    Electronic Resource
    Spectroscopic and structural features of small thiocarbonyl molecules in low-lying excited states: Further applications of a variant of the orthogonal gradient method (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 483-494 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Structural parameters of a set of five thiocarbonyl molecules in the lowest nπ* states are calculated by using a generalized orbital optimization algorithm (a variant of the orthogonal gradient method) in an INDO MCSCF framework. Transition energies, singlet-triplet splittings, planar inversion barriers, and dipole moments in nπ* states of different spin multiplicities are reported. Predicted structural features agree reasonably well with available experimental or theoretical data. Some interesting trends are noted in the computed inversion barrier heights, singlet-triplet splittings, and dipole moments in nπ* states.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350404
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  • 95
    Electronic Resource
    Electronic Resource
    Professor Ivar Waller 90-years anniversary June 11, 1988 (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 703-703 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350603
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  • 96
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    Electronic Resource
    The Waller-Hartree double determinant in quantum chemistryDedicated to Prof. Ivar Waller on his 90th birthday. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 717-719 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350607
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  • 97
    Electronic Resource
    Electronic Resource
    Electronic structure of helium-trapped vacancy in aluminum using multiple scattering Xα method (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 679-685 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The self-consistent multiple scattering Xα (MSXα) method is used to arrive at the electronic structure of a helium-trapped vacancy in aluminum using a cluster model. The calculated orbital energies, electron density, and charge distributions are compared with the available theoretical results. It is shown that helium trapping causes the reshuffling and upward movement of the cluster levels (with vacancy).
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350508
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  • 98
    Electronic Resource
    Electronic Resource
    Analysis of degeneracy in the spectrum of a class of molecular graphs (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 687-700 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We consider the Hückel approximation to the π-electron spectrum of molecules which are built by linking a number of identical fragments to a central atom in an identical manner. The Hückel matrix H of the composite molecule (or equivalently the adjacency matrix of the molecular graph) is simply related to the Hückel matrix h of the fragment and a vector \documentclass{article}\pagestyle{empty}\begin{document}$ vec{f} $\end{document} which encodes the bonding of a fragment to the central atom. The eigenvalues and eigenvectors of H are obtained from those of h. The orbitals of the composite molecule are of three types: (1) a molecular orbital of the fragment localized on one of the fragments, (2) a molecular orbital of the fragment spread over more than one fragment, and (3) orbitals spread over the entire molecule including the central atom. The orbital energies Λ of the first two types of orbitals are same as the orbital energies λ of the fragment. Energies of the third type of orbitals separate a subset of orbital energies of the fragment and, barring accidental degeneracy, they are distinct from all orbital energies of the fragment. It is only through the third type of orbitals that the composite molecule manifests itself as a new entity rather than an aggregate of noninteracting fragments. It is shown that the graph group of H fails to explain its degeneracy if any eigenvector of the subgraph, not orthogonal to the connection vector \documentclass{article}\pagestyle{empty}\begin{document}$ vec{f} $\end{document}, belongs to a degenerate manifold of h. This solves a long-standing puzzle regarding degeneracy in the Hückel spectrum of triphenylmethyl.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350509
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  • 99
    Electronic Resource
    Electronic Resource
    Some properties of the bivariational Hartree-Fock scheme for complex symmetric many-particle operatorsSome of the results of this paper were first presented as a poster contribution at the 1987 Sanibel Symposium on Atomic, Molecular, and Solid-State Theory, March 1987. (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 93-103 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The bivariational Hartree-Fock scheme for a general many-body operator T is discussed with particular reference to the complex symmetric case: T† = T*. It shown that, even in the case when the complex symmetric operator T is real and hence also self-adjoint, the complex symmetric Hartree-Fock scheme does not reduce to the conventional real form, unless one introduces the constraint that the N-dimensional space spanned by the Hartree-Fock functions φ should be stable under complex conjugation, so that φ* = φα. If one omits this constraint, one gets a complex symmetric formulation of the Hartree-Fock scheme for a real N-electron Hamiltonian having the properties H = H* = H†, in which the effective Hamiltonian Heff (1) may have complex eigenvalues εk. By using the method of complex scaling, it is indicated that these complex eigenvalues - at least for certain systems - may be related to the existence of so-called physical resonance states, and a simple example is given. Full details will be given elsewhere.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360202
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  • 100
    Electronic Resource
    Electronic Resource
    On surface states of transition metal carbides, nitrides, and oxides: (001), (011), and (111) surfaces (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 157-167 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The simple semiquantitative approach to the calculation of the energy of surface states, proposed recently by the authors, is applied to high-symmetry surfaces of selected transition metal carbides, nitrides, and oxides. The results are compared with recent experimental and theoretical data. The necessity to include the changes in the potential at the crystal surface is indicated.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360207
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