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  • Electronic Resource  (1,502)
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  • 1985-1989
  • 1980-1984  (844)
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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 45 (1982), S. 265-268 
    ISSN: 1432-1106
    Keywords: Vestibular nerve ; Spontaneous activities ; Development ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The spontaneous activity of primary vestibular neurons was studied during postnatal development in the cat. Activities were categorized as regular, intermediate and irregular on the basis of the coefficient of variation. At birth, few regularly firing units were found while the percentage of intermediate and irregular units was high. During development, the percentage of units meeting the criterion of regularity increased steadily with age. At the same time the number of intermediate and irregular units decreased. The average resting rate of all categories of unit showed an increase in firing from birth up to the adult stage, i. e., around the second postnatal month. The mean firing rate of regularly firing units was always higher than the two other categories throughout all the stages of development. These results were compared with similar work performed in the rat.
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 46 (1982), S. 215-233 
    ISSN: 1432-1106
    Keywords: Spinal Ia terminals ; Primary afferent depolarization ; GABA ; Bicuculline ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The unmyelinated terminal regions of extensor muscle Ia afferent fibres were stimulated electrically near lumbar motoneurones in anaesthetised cats using 300 μs pulses of less than 1 μA passed through the central NaCl barrel of seven barrel micropipettes. Such terminations were identified by anodal blocking factors of less than four and the latency of the antidromic impulse recorded in the appropriate peripheral muscle nerve. Although the effects of microelectrophoretically administered GABA were occasionally complex, the most consistent finding was a reduction in termination threshold followed by an increase. Both this reduction in threshold by GABA, and that produced by tetanic stimulation of low threshold flexor afferents (PAD) were diminished by microelectrophoretic bicuculline methochloride. This GABA antagonist alone elevated the threshold of some terminations but did not reduce the depolarizing action of either potassium or L-glutamate. Furthermore, since reductions in threshold by GABA, but not by either potassium or L-glutamate, were associated with a decrease in PAD, GABA appears to increase terminal membrane conductance. Since neither GABA nor bicuculline methochloride influenced the threshold or afferent depolarization of non-terminal regions of Ia fibres, these results are consistent with the function of GABA as a depolarizing transmitter at gabergic axoaxonic synapses upon the terminals of Ia afferent fibres synapsing with motoneurones.
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 46 (1982), S. 234-242 
    ISSN: 1432-1106
    Keywords: Ventral lateral geniculate nucleus ; Dorsal lateral geniculate nucleus ; Superior colliculus ; Cat ; Efferent projections
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Cells in the cat superior colliculus which project to the ventral and dorsal lateral geniculate nuclei (VLG and DLG) have been labeled by retro-grade transport of horseradish peroxidase (HRP). We studied the depth, area, and morphology of each labeled neuron quantitatively. Our measurements show that the projection neurons to both VLG and DLG vary in laminar position, size, and morphology. Labeled cells projecting to both nuclei were concentrated within the superficial gray layer, but were also scattered through the optic layer and, after DLG injections, in the intermediate gray layer as well. Labeled cells in both groups varied greatly in size, ranging from 49–344 μm2 cross-sectional area (mean 143 μm2) for the VLG group and from 31–398 μm2 (mean 165 μm2) for the DLG group. The labeled cells also varied in morphology after both VLG and DLG injections. The majority had a granule or vertical fusiform morphology. There were fewer with a stellate morphology and almost none with a horizontal morphology. At least three types of superior colliculus cells thus appear to project to the ventral and dorsal lateral geniculate nuclei. These cell types likely give rise to distinct functional channels to these nuclei.
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  • 4
    ISSN: 1432-1106
    Keywords: Dorsal column nuclei ; Inferior olive ; Upper cervical projections ; Spino-olivary paths ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Spino-olivary projections from segments C1 and C2 were examined in 17 cats using autoradiographic methods and in nine cats using the method of retrograde horseradish peroxidase (HRP) transport. Injections of 3H-leucine at the junction of the C1–C2 segments produced anterograde terminal labelling in two regions of the contralateral inferior olive, one in the rostromedial half of the dorsal accessory olive (DAO), the other in the caudal half of the medial accessory olive (MAO). Projections to the rostromedial DAO were best demonstrated when tracer labelled the ventromedial part of the dorsal horn, while projections to the caudal MAO were strongly labelled by injections in both the lateral and medial parts of the intermediate grey matter. Injections of HRP into the region of the inferior olive led to retrograde marking of cells in both regions of the contralateral spinal cord implicated by autoradiographic studies to have spino-olivary projections. Dense groupings of small rounded or fusiform cells were labelled contralaterally on the medial aspect of the dorsal horn in C1 and C2, while medium-sized multipolar cells were more sparsely distributed throughout intermediate laminae of C1-C5. Olivary projections from dorsal column nuclei were also examined and compared to those of spinoolivary projections. Injections of 3H-leucine into n. gracilis and cuneatus led to terminal labelling in three olivary regions, including the rostral DAO, the caudo-lateral DAO and the caudal MAO. Projections from the DCN to the rostral DAO and the caudal MAO overlapped with regions of projection from upper cervical segments although the territories occupied by DCN and upper cervical projections were not identical. Amino acid injections which were confined to n. cuneatus gave rise to terminal labelling in only the rostromedial DAO.
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 48 (1982), S. 1-12 
    ISSN: 1432-1106
    Keywords: Cerebellar nuclei ; Superior colliculus ; Horseradish peroxidase ; Autoradiography ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary After injections of horseradish peroxidase (HRP) into various parts of the superior colliculus (SC) in 14 cats, retrogradely labeled neurons were found in parts of all deep cerebellar nuclei. The present study demonstrated that there are three main origins of the cerebellotectal projections in regard to the locations of the cell bodies: (1) the caudal half approximately of the fastigial nucleus (NM) including the subnucleus medialis parvocellularis (SMP), (2) the ventral and lateral parts of the posterior interpositus nucleus (NIP), and (3) the ventral part of the dentate nucleus (NL) including the subnucleus lateralis parvocellularis (SLP). The pathways and terminations of these projections have also been shown autoradiographically. Thus, fibers from NM crossed within the cerebellum and terminated in the intermediate and deep gray layers of the bilateral SC. Fibers from NIP and NL passed within the superior cerebellar peduncle, which crossed in the tegmentum (“decussation” of the peduncle) and ended in the two layers of the contralateral SC. In addition, some cerebellofugal fibers were found to terminate in the nuclei interstitialis of Cajal and Darkschewitsch, as well as in parts of pretectum and thalamus. The tecto-ponto- (and olivo-) cerebellotectal loop (cf. Kawamura 1980) has been established morphologically and it is briefly commented on in correlation with the propagation of the teleceptive (optic and acoustic) impulses.
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Anatomy and embryology 163 (1982), S. 487-500 
    ISSN: 1432-0568
    Keywords: Monocular and binocular visual cortex ; Cat ; Cytoarchitectonic ; Stereology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The aim of this study was to determine the differences between the monocular and binocular segments of the visual cortex in three cats by means of stereological procedures. The cytoarchitectonic images of both segments are described. The thickness of layers in both segments are slightly different. The following results have been obtained. 1. The nerve and glial cell densities are significantly smaller in the monocular segment than in the binocular one. 2. The mean projection area of the neurons is significantly (p〈0.1%) larger in the monocular segment than in the binocular one. Consequently, the mean perikaryon volume in the monocular segment amounts to about one and a half of that in the binocular segment. 3. A two-way variance analysis of neuronal densities and perikaryon sizes shows a significant difference (p〈0.1%) between both segments. 4. The perikaryon volume fraction of the monocular segment is slightly larger than that of the binocular one. 5. The perikaryon size distributions of both segments are different. The shape of the size distributions within the layers vary in both segments. The results are in accordance with the Y-X-W-classification of nerve cells in the visual system. Semi-automatic sterological procedures are capable of detecting distinct functional areas in the brain which are difficult to distinguish visually.
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 48 (1982), S. 137-143 
    ISSN: 1432-1106
    Keywords: GABA uptake ; Radioautography ; Ultrastructure ; Oculomotor nucleus ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The uptake of tritiated γ-aminobutyric acid (3H-GABA) in the oculomotor nucleus of the cat was studied, using light and electron microscopic examination of radioautograms after intracerebral in vivo administration of the amino-acid. A glial uptake by oligodendrocytes was seen together with a neuronal uptake of the tracer in a certain type of axon terminals found in synaptic contact with both dendrites and soma, some of them exhibiting all the ultrastructural features of motoneurons. Previous neurochemical, electrophysiological and immunocytochemical studies indicate that GABA might well be the inhibitory neurotransmitter in the vestibuloocular reflex arc. The present results show that a morphological substrate exists for the presumed postsynaptic GABAergic inhibition of ocular motoneurons, at least in the oculomotor nucleus of the cat.
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  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 48 (1982), S. 199-208 
    ISSN: 1432-1106
    Keywords: Thiamine ; Vitamin B1 ; Cat ; Amnesia ; Brain lesions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Behavioral and neuroanatomical consequences of a thiamine-deficient diet, combined with the application of a thiamine-antagonist (pyrithiamine) were investigated in the cat. Eight cats (the experimental group) were subjected to a vitamine-B1-poor diet until they developed neurological symptoms (epileptic attacks, ataxia, gait disturbances), while 24 cats were fed normally and served as control group. Immediately following the appearance of neurological signs, a high dose of thiamine was given to the cats of the experimental group; they were then allowed to recover for ten days. Thereafter the performance in learning an alternation task in a T-maze was tested and compared with that of the control group. Behaviorally, the cats of the experimental group manifested drastically retarded acquisition rates in the learning task compared to the cats of the control group. Neuroanatomically, damage was found in the brains of each of the cats in the experimental group; this damage consisted mainly of enlarged ventricles, hemorrhages, neuronal loss and gliosis. Those regions most consistently affected were the periaqueductal gray, the inferior colliculi and the mamillary nuclei. The thalamic mediodorsal nucleus was affected to a minor degree in three cats only. Four cats manifested damage in the hippocampal formation. No damage was found in the cerebellum. Most of the damaged neuroanatomical loci resemble those found in patients with a Wernicke-Korsakoff syndrome.
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  • 9
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 48 (1982), S. 401-408 
    ISSN: 1432-1106
    Keywords: Cat ; Striate cortex ; Ocular dominance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary We recorded from single cells in the cat's visual cortex to quantitatively evaluate (1) the reliability of subjective assessments of ocular dominance (101 cells) and (2) the stability of ocular dominance over time (25 cells). We found that the correlation between subjective and objective measures of this variable was poorer than expected, and was worst for cells with low overall response strengths. This result appears to reflect variability in the subjective assessment procedure. For the second part of the study, we recorded from single cortical cells of 5-week-old kittens, and made repeated objective measurements of ocular dominance over time. Twenty-four of the twenty-five cells examined were quite stable in ocular dominance for periods so long as 8 h. One unit was encountered which showed substantial progressive shifts in ocular dominance over time.
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 46 (1982), S. 368-376 
    ISSN: 1432-1106
    Keywords: Saccade-related activity ; Retinotopic organization ; Visual cortex ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Single unit activity of 842 cells has been recorded in cat visual cortex and analyzed with respect to vestibular induced, and spontaneous saccadic eye movements performed in the dark. This study has been done in awake, chronically implanted cats, subsequently placed in “acute” conditions to achieve the precise retinotopic mapping of the cortical areas previously investigated. In areas 17 and 18, respectively, 27% and 24% of the cells tested were influenced by horizontal saccadic eye movements in the dark (E. M. cells). In the Clare-Bishop area, the proportion of E. M. cells was 12%, while only 2% of such cells were found in areas 19 and 21. The distribution of E.M. cells in areas 17 and 18 with respect to retinotopy showed that E.M. cells were more numerous in the cortical zones devoted to the representation of the area centralis (38% in area 17, 27% in area 18) than in the zones subserving the periphery of the visual field (17% and 12%, respectively). Two of the characteristics of E. M. cell activations appear dependant on the retinotopic organization. First, a larger number of E.M. cells presenting an asymmetry in their responses to horizontal saccadic eye movements in opposite directions (directional E.M. cells) were encountered in the cortical representation of the peripheral visual field. 53% of E. M. cells recorded in area 17 and 71% in area 18 were directional in the cortex corresponding to the peripheral visual field. This percentage was of 23% and 25% respectively in the cortex devoted to area centralis. Second, E.M. cells were found to have a latency from the onset of the saccade systematically larger than 100 ms (i.e, they discharged at, or after the end of the eye movement) if they were located in the cortical representation of the area centralis, while E.M. cells related to the peripheral visual field displayed a wider range of latencies (0–240 ms). Results obtained in Clare Bishop area, although limited to the representation of the peripheral visual field, were quantitatively and qualitatively similar to those observed in the homologous retinotopic zones of areas 17 and 18. It is concluded that an extra-retinal input related to oculomotor activity is sent to the cat visual cortex and is organized, at least in areas 17 and 18, with respect to the retinotopic representation of the visual field. These data support the hypothesis of a functional duality between central and peripheral vision and are discussed in the context of visual-oculomotor integration.
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  • 11
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 46 (1982), S. 438-447 
    ISSN: 1432-1106
    Keywords: Deiters' neurons ; Locomotion ; Perturbation ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The effects of mechanical stimulation (tap) on single unit activity of Deiter's neurons were analysed in walking cats decerebrated at the premammillary level. Deiters' neurons projecting to the ipsilateral cervical, but not to the lumbosacral, spinal cord (C-Deiters' neurons) were identified by antidromic activation, cerebellar stimulation, and localization of the neurons. During each unperturbed cycle of quadrupedal locomotion, most C-Deiters' neurons showed two frequency modulation peaks in their impulse discharges: one (A peak) in the late swing (E1) or the early stance (E2) phase, the other (B peak) in the late stance (E3) or the early swing (F) phase, of the ipsilateral forelimb. The A peak started to rise shortly before the ipsilateral forelimb was placed. When mechanical perturbation was applied during locomotion to the paw dorsum of the left forelimb (LF) in its stance phase, the ongoing LF stance phase shortened and the simultaneous swing phase of the right forelimb (RF) shortened. Accordingly, in the RF, extensor activity in the swing phase to place down the limb occurred earlier than in unperturbed step cycles. The same LF tap induced a marked enhancement of impulse discharges in C-Deiters' neurons on the right side (with a magnitude of 20–100 imp/s, and the shortest latency of 25 ms). This enhancement was more pronounced than that induced when the perturbation was applied to the LF during its swing phase. The latency manifested a close time relation to the RF extensor activity supporting the postulate that the increased C-Deiters' activity in the RF swing phase contributes to the earlier onset of RF extensor activity which plays an important role in maintaining alternating footfalls after perturbation.
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  • 12
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    Electronic Resource
    Springer
    Experimental brain research 46 (1982), S. 448-453 
    ISSN: 1432-1106
    Keywords: Eye-head coordination ; Vestibular nystagmus ; Visuo-motor system ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The activity of neck muscles was recorded in the alert, head-fixed cat together with the horizontal and vertical components of eye movements. Electromyographic activity of obliquus capitis cranialis and caudalis, and longissimus capitis, is closely related to horizontal eye position in the orbit both during spontaneous eye movements and vestibular nystagmus. The activity of splenius also shows this relationship but the coupling is less tight, probably because of the postural function of this muscle.
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  • 13
    ISSN: 1432-1106
    Keywords: β-Endorphin ; Periaqueductal gray ; Cat ; Arcuate nucleus ; Naloxone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Electrical activation of the ipsilateral arcuate region of the hypothalamus produced an inhibitory influence upon three separate subpopulations of cells encountered in the ventrolateral PAG. Quiescent PAG cells were classified by their response pattern to sural nerve stimulation: Type A cells displayed only a short latency discharge; whereas, Type B cells exhibited a triphasic response pattern. Arcuate nucleus stimulation dramatically reduced the evoked discharge of both A and B cell types. Type C cells represented spontaneously active PAG neurons which were less affected by arcuate nucleus activation. Systemic naloxone (5 mg/kg) reduced the degree of inhibition of only Type B neurons. Naloxone was ineffective in attenuating arcuate inhibition of Type A and C neurons. Type B neurons may represent a class of cells which are more involved in nociceptive systems and therefore are susceptible to modulation by endogenous opiate peptides.
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  • 14
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 45 (1982), S. 451-455 
    ISSN: 1432-1106
    Keywords: Vestibular input ; Visual cortex ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary This study examines the possibility of a vestibular input to the visual cortex using chronically implanted cats subjected to horizontal sinusoïdal rotation in the dark. In areas 17 and 18 the activity of respectively 14% and 11% of units was modified by vestibular stimulation. Both non-specific and specific influences were observed. Specific influences (42% in area 17 and 33% in area 18) were similar to the types of responses recorded in the vestibular nuclei, and were encountered more frequently within the cortex subserving the peripheral visual field. Our results could provide a neurophysiological basis for some psychophysiological observations concerning visuo-vestibular interactions.
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  • 15
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    Electronic Resource
    Springer
    Experimental brain research 47 (1982), S. 79-94 
    ISSN: 1432-1106
    Keywords: Horseradish peroxidase ; Cat ; Limbic system ; Hippocampal formation ; Mamillary bodies
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The afferent projections to, and the interconnections between, four structures of the socalled limbic system were investigated in the cat. The retrograde horseradish peroxidase (HRP) technique was used to trace the origins of fibers projecting to each of these four loci. Particular emphasis was laid on tracing cortical afferents of these regions. Four injections were performed in the dorsal and two in the ventral subicular regions; six were centered within the mamillary nuclei, four within the anterior thalamic nuclei, and three within the cingulate gyrus. For each region, a number of projections were found which had apparently not been described before, at least not for the cat: For injections into the subicular regions, a hitherto unknown number of cortical afferents was detected, including labeled cells in the prefrontal and premotor fields and from large areas within the posterior parietal, temporal and occipital cortex (i.e., sensory and sensory integration cortex); numerous neurons were labeled in the anterior nuclear group of the thalamus. Injections of HRP into the mamillary nuclei revealed, aside from a strong projection from the subicular regions, frontocortical and cingulate projections to the mamillary nuclei; the mamillary nuclei also received subcortical projections from the septum, the diagonal band of Broca and from the periaqueductal gray. Following injections into the anterior thalamic nuclei, labeled cells were found in the prefrontal cortex, and to a lesser extent in lateral parts of the cortical hemisphere; subcortically, the mamillary nuclei received connections from hypothalamic areas, the periaqueductal gray, the diagonal band of Broca and the claustrum. Cingulate injections labeled cells in temporal and parietal cortical areas, in the subicular region, and also in the periaqueductal gray. Our findings reveal that each of the four injected areas receives a large number of afferents from divergent regions of the brain; of these, a considerable number is shared by each of the four injection loci. Furthermore, the present results reveal that the subiculum, the mamillary bodies, and the anterior thalamus are more strongly interconnected than previously assumed.
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  • 16
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 47 (1982), S. 209-222 
    ISSN: 1432-1106
    Keywords: Developmental plasticity ; Visual cortex ; Attention ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary In five, dark-reared, 4-week-old kittens the posterior two thirds of the corpus callosum were split, and a lesion comprising the intralaminar nuclei was made of the left medial thalamic complex. In addition, the right eye was closed by suture. Postoperatively, the kittens showed abnormal orienting responses, neglecting visual stimuli presented in the hemifield contralateral to the side of the lesion. Sudden changes in light, sound, or somatosensory stimulation elicited orienting responses that all tended toward the side of the lesion. These massive symptoms faded within a few weeks but the kittens continued to neglect visual stimuli in the hemifield contralateral to the lesion when a second stimulus was presented simultaneously in the other hemifield. Electrophysiologic analysis of the visual cortex, performed after the end of the critical period, revealed marked interhemispheric differences. In the visual cortex of the normal hemisphere most neurons were monocular and responded exclusively to stimulation of the open eye, but otherwise had normal receptive field properties. In the visual cortex of the hemisphere containing the thalamic lesion, the majority of the neurons remained binocular. In addition, the selectivity for stimulus orientation and the vigor of responses to optimally aligned stimuli were subnormal on this side. Thus, the same retinal signals, which in the control hemisphere suppressed the pathways from the deprived eye and supported the development of normal receptive fields, failed to do either in the hemisphere containing the thalamic lesion. Apparently, experience-dependent changes in the visual cortex require both retinal stimulation and the functioning of diencephalic structures which modulate cortical excitability and control selective attention.
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  • 17
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    Electronic Resource
    Springer
    Experimental brain research 45 (1982), S. 133-143 
    ISSN: 1432-1106
    Keywords: Cutaneous reflexes ; Supraspinal control ; Motoneurons ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary We examined the characteristics of postsynaptic potentials (PSPs) produced in antidromically-identified medial gastrocnemius (MG) α-motoneurons by electrical stimulation of low threshold (〈 3×T) distal limb cutaneous afferents in the sural (SUR) nerve in adult cats anesthetized with α-chloralose, together with the effects on SUR PSPs of supraspinal conditioning stimulation of the contralateral red nucleus (RN) and pyramidal tract (PT). In the majority of MG motoneurons, SUR afferents with electrical thresholds 〈 1.5×T produced early excitatory synaptic potentials (EPSPs) with minimum central latency of about 2.0 ms, suggesting activation of a trisynaptic segmental pathway with two interposed interneurons. Such early EPSPs were often detectable with stimuli 〈 1.2×T, as determined by recording the compound action potential in the sciatic nerve and from the first appearance of the N1 wave of the cord dorsum potential. Inhibitory synaptic potentials (IPSPs) were regularly produced by SUR volleys of only slightly greater strength (often as low as 1.3×T) and these had minimum central latencies of about 3.0 ms (about 1.0 ms longer than the earliest EPSPs), suggesting a three interneuron central pathway. Repetitive stimulation of RN and PT regularly produced facilitation of both EPSP and IPSP components in the SUR response, suggesting that these supraspinal systems directly or indirectly excite some of the same interneurons that convey the SUR effects to MG motoneurons. When using very low strength SUR stimuli, PT conditioning produced relatively pure facilitation of the SUR EPSPs but with larger SUR volleys, PT clearly facilitated both EPSPs and IPSPs. RN conditioning produced more parallel facilitation of SUR EPSPs and IPSPs. Supraspinal control of the polysynaptic pathway producing SUR EPSPs is of particular interest because of earlier evidence that this pathway is differentially distributed to motoneurons of fast twitch versus slow twitch MG motor units.
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  • 18
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    Experimental brain research 45 (1982), S. 115-125 
    ISSN: 1432-1106
    Keywords: Voluntary movement ; Cat ; Triphasic ; EMG ; Antagonist
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Electromyographic (EMG) activity associated with rapid voluntary limb movements exhibits a characteristic “three burst pattern”. The first burst is in the agonist muscle (AG1), the second is in the antagonist (ANT) and the third is again in the agonist (AG2). The present study was undertaken to determine whether ANT and AG2 reflect preprogrammed commands or responses to stretch consequent upon limb displacement. To answer this question EMG activity of agonist and antagonist muscles was examined in cats performing a tracking task. To dissociate centrally programmed muscular events from their intended mechanical consequences, isometric and anisometric conditions were presented in either a predictable or unpredictable sequence. A torque motor was used to control limb trajectory and to impose passive angular displacements. Whereas AG1 was present under both isometric and anisometric conditions, ANT and AG2 required limb displacement and were time locked to movement parameters. ANT occurred within 15 ms following the onset of acceleration. Its magnitude varied linearly with this parameter and inversely with AG1. Passive displacements stretching the antagonist elicited responses with similar latencies and greatest magnitude for a given acceleration. AG2 was only present in underdamped movements with terminal oscillations and typically occurred when the position reached its peak and the velocity recrossed zero. Its magnitude was a function of both limb deceleration and of intended force. The data indicate that both ANT and AG2 represent responses to muscles stretch whose amplitudes are modulated by descending commands. Reciprocal mechanisms operating at a spinal level could account for the reduction of the antagonist response as a function of intended force. The increased sensitivity of late stretch responses in the agonist with higher intended forces is compatible with motoneuron facilitation by tonic descending commands. It is proposed that the stretch evoked responses function to dampen terminal oscillations which ensue from rapid displacement of the mass of the limb against elastic forces of muscle and soft tissue.
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  • 19
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    Experimental brain research 46 (1982), S. 269-280 
    ISSN: 1432-1106
    Keywords: Vestibular nuclear neurons ; Canal-neck interaction ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The convergence and interaction of horizontal semicircular canal and neck proprioceptive inputs were studied in neurons of the caudal two thirds of the vestibular nuclear complex. Extracellular neuron activity was recorded under muscle relaxation and slight anesthesia in chronically prepared cats. The following stimulations were applied: horizontal rotations of (a) the whole body (labyrinth stimulation), (b) the trunk vs. the stationary head (neck stimulation), and (c) the head vs. the stationary trunk (combined labyrinth and neck stimulation). Of 152 neurons investigated, 83 (55%) showed convergence of the two inputs. In about half of these neurons, the neck input was very weak and hardly affected the labyrinthine response during head rotation. Judged from the response pattern, several of these neurons presumably were related to vestibulo-oculomotor function (i.e., vestibular nystagmus). In the other half (i.e., 27% of all neurons), sensitivity of the two inputs was similar. Both labyrinthine and neck responses contained a dynamic (“velocity”) component; neck responses of more than half of these neurons had, in addition, a static (“position”) component. The dynamic components were either “antagonistic” or “synergistic” as to their convergence during head rotation. When applying this combined stimulation, the dynamic components summed linearly, yielding subtraction in case of antagonistic convergence and addition in case of synergistic convergence. In contrast, the static components of the neck responses remained largely unchanged during head rotation. However, the static head-to-trunk deflection determined the tonic discharge level in such neurons and thus facilitated or disfacilitated the dynamic responses to superimposed labyrinth stimulation. We suggest that the two patterns of labyrinthine-neck interaction observed in vestibular nuclear neurons, i.e., subtraction and addition, may be involved in the postural control of the trunk and head, respectively. In contrast, interference of the neck input with vestibule-oculomotor function appears to be almost negligible in the intact cat.
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  • 20
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    Experimental brain research 46 (1982), S. 151-154 
    ISSN: 1432-1106
    Keywords: Visual cortex ; Oblique effect ; Visual evoked potentials ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary An oblique effect was observed in the amplitude of the VEP recorded from area 17 of the cat. The ratio of the responses to oblique gratings compared with responses to horizontal and vertical gratings averaged 0.77. Orientation dependence was strongest at low spatial frequencies, unlike the effect found in primates.
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  • 21
    ISSN: 1432-1106
    Keywords: Cortico-striatal projections ; Cat ; Visual cortex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Direct projections from visual areas 17, 18, 19, and lateral suprasylvian visual area (LS) to the striatum were searched for in 12 adult cats using the autoradiographic technique to detect neuronal pathways. Striatal labels were found only after injections in areas 19 and LS. Projections homolateral to the injection sites were observed from both areas to the head and body of the caudate nucleus and to the putamen. Contralateral projections were found from both areas 19 and LS: however, area 19 did not project to the contralateral putamen. The extent of contralateral projections was smaller and they were confined within the same regions as the homolateral ones. Silver grains were often arranged in cluster-like patches, which were more evident ipsilaterally, in the head of the caudate nucleus and after injections in area LS. The present data support the view of a not strictly topographical segregation of striatal projections from the cat visual cortex.
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  • 22
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    Experimental brain research 45 (1982), S. 59-70 
    ISSN: 1432-1106
    Keywords: Thalamocortical connection ; Cat ; Suprasylvian sulcus area ; Horseradish peroxidase
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The thalamic projections to the cortical area surrounding the anterior (ASs) and middle (MSs) suprasylvian sulci in the cat were studied using horseradish peroxidase histochemistry. The medial MSs area (medial wall of the MSs) receives thalamic afferents from the pulvinar-lateralis posterior (Pul-LP) complex, posterior nucleus (Pn) and medial interlaminar nucleus (MIN) and C laminae of the dorsal lateral geniculate nucleus (GLd). Groups of labeled cells in the Pul-LP complex are arranged to form four different neuronal bands oriented dorsoventrally. The four neuronal bands are located, laterally to medially, in the lateral and medial parts of Pul and in the lateral and central parts of LP. The ventral ends of the first (in the lateral Pul) and the third (in the lateral LP) bands extend to MIN and Pn, respectively. The locations of the four bands in the Pul-LP complex appear to correspond to the terminal fields of afferents from four different regions (retina, pretectum, visual cortex and superior colliculus) related to visual function. The anterior part of the lateral MSs area (lateral wall of the MSs) receives thalamic fibers from the lateral and intermediate divisions of the posterior nuclear group (POl and POi), while its posterior part receives fibers from the dorsal and medial parts of LP and POi. Both walls of the ASs receive fibers from the ventrolateral part of LP as well as from the anterior part of POl and the POl-POm border. In addition, the ASs-MSs area receives fibers from the central lateral nucleus (CL) It is of interest to correlate the locations of cells projecting to the ASs-MSs area with the pathways terminating in thalamic regions. It is clear that, from the hodological point of view, the ASs-MSs area is functionally segregated, which is in agreement with previous studies we have made of corticocortical connections.
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  • 23
    ISSN: 1432-1106
    Keywords: Visual cortex ; Development ; Plasticity ; Central core ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Fifteen dark-reared, 4- to 5-week-old kittens were stimulated monocularly with patterned light while they were anesthetized and paralyzed. Six of these kittens were exposed to the light stimuli only, in four kittens the light stimuli were paired with electric stimulation of the mesencephalic reticular formation and in five kittens with electric activation of the medial thalamic nuclei. Throughout the conditioning period, the ocular dominance of neurons in the visual cortex was determined from evoked potentials that were elicited either with electric stimulation of the optic nerves or with phase reversing gratings of variable spatial frequencies. In two kittens, ocular dominance changes were assessed after the end of the conditioning period by analyzing single unit receptive fields. Monocular stimulation with patterned light induced a marked shift of ocular dominance toward the stimulated eye, when the light stimulus was paired with electric activation of either the mesencephalic reticular formation or of the medial thalamus. Moreover, a substantial fraction of cells acquired mature receptive fields. No such changes occurred with light or electric stimulation alone. It is concluded that central core projections which modulate cortical excitability gate experience-dependent modifications of connections in the kitten visual cortex.
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  • 24
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    Experimental brain research 47 (1982), S. 234-238 
    ISSN: 1432-1106
    Keywords: Visual cortex ; Connections ; Auto-radiography ; Superior colliculus ; Intralaminar nuclei ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Contralateral corticofugal projections were investigated following multiple injections of a mixture of tritiated leucine and proline into the lateral, postlateral, suprasylvian and ectosylvian gyri of adult cats. Transported label was found in several Contralateral subcortical regions. These included the claustrum, caudate-putamen, thalamic intralaminar nuclei, pretectum, and the superior and inferior colliculi. These results show that the crossed corticofugal projections are common in the cat and are more extensive than has been previously reported.
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  • 25
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    Experimental brain research 48 (1982), S. 177-184 
    ISSN: 1432-1106
    Keywords: Motor unit types ; Twitch and tetanic tensions ; Potentiation ; Peroneus tertius muscle ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Motor units of the cat peroneus tertius muscle were systematically analyzed using the criteria established by Burke et al. (1973). On the basis of their speed of contraction and resistance to fatigue, 121 (97%) of 125 motor units examined in ten adult cats could be classified as belonging to one of four types: fast-fatiguable (FF), fast-resistant (FR), fast-intermediate (FI), and slow-resistant (S). Peroneus tertius was found to contain 30% FF motor units, 9% FI units, 39% FR units, and 22% S units. Contraction times of fast motor units (FF, FR, and FI) ranged from 15 to 27 ms and those of S units from 26 to 42 ms. The mean tetanic tensions were 37 g for FF units, 29 g for FI units, 7.5 g for FR units, and 1.1 g for S units. Fast motor units displayed considerable post-tetanic potentiation of twitch tension. Under similar conditions of stimulation, FF units appeared able to potentiate more and faster than FR units.
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  • 26
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    Experimental brain research 48 (1982), S. 245-255 
    ISSN: 1432-1106
    Keywords: Visual cortex ; Cat ; Orientation columns ; Perpendicular penetrations ; Orientation shift
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary On the postlateral gyrus of the cat striate cortex the cells' preferred orientation was measured as a function of cortical depth in penetrations as parallel as possible to the radial fibre bundles. According to the penetration angle and in agreement with the current model of orientation columns, there was a low orientation drift in layers 2–4. At the transition between layers 4 and 5 an orientation shift of 45–90 deg was found in most penetrations. The orientation differences between adjacent recording sites in lower layers was normally low too, but clearly higher than in upper layers. The results are discussed in terms of more independent orientation mechanisms in upper and lower layers.
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  • 27
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    Experimental brain research 45 (1982), S. 285-294 
    ISSN: 1432-1106
    Keywords: Velocity sensitivity ; Upper cut-off velocity ; Temporal summation ; Cat ; Visual cortex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary To understand why some cells in the visual cortex respond to high stimulus velocities while others fail to do so, a sample of 71 of such cells were examined for their responses to stationary presented stimuli as well as to moving edges or slits of different widths. When presented with stationary stimuli it was found that cells which respond best to slowly moving stimuli generally have tonic discharges, long time to peak latencies and often long minimal durations of stimulation. In contrast, cells which respond preferentially to fast stimuli have phasic discharges, short latencies and short critical durations of stimulation when presented with stationary flashed slits. In the latter type of cells the responses to very fast stimulus movement were abolished selectively when contrast and width of the stimulus were not optimal. A few cells exhitited a velocity-response (VR) curve with a central dip indicating good responsiveness to either slow or fast movement but little to medium velocities. These cells responded both phasically and tonically to stationary slits and the latency of the tonic and phasic responses corresponded well to the latency of the responses at low and high velocities, respectively. It is suggested that the ability of phasic cells to respond to high velocities is linked to their limited need for temporal summation.
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  • 28
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    Experimental brain research 45 (1982), S. 333-348 
    ISSN: 1432-1106
    Keywords: Cat ; Inferior olive afferents ; Mesencephalon ; Superior colliculus ; Autoradiography
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Descending projections from the mesencephalon and superior colliculus to the inferior olive were analyzed by an autoradiographic tracing method. Injections of tritium-labelled leucine were placed in regions which had previously been identified as sources of afferents to the olive. These were located adjacent to the central gray and extended from the rostral red nucleus to the posterior thalamus. Additional injections were made in the superior colliculus. Other injections were placed in the basal ganglia and thalamus. Injections restricted to one side of the central mesencephalon resulted in predominantly ipsilateral labelling of the olive. After injections in the caudo-medial parafascicular and subparafascicular nuclei and rostral nucleus of Darkschewitsch, deposits of grains were observed in the rostral pole of the medial accessory olive and adjacent ventral lamella of the principal olive. The medial accessory olive contained grains into its middle third. More caudal injections which involved the interstitial nucleus of Cajal as well as the nucleus of Darkschewitsch and rostral red nucleus resulted in the dense labelling of the entire principal olive (except the dorsal cap), the entire medial acessory olive (except subnucleus β and the caudo-medial pole) and the caudo-dorsal accessory olive. Injections centered in the caudal magnocellular red nucleus and extending into the rostral parvocellular division labelled the dorsal lamella of the principal olive almost exclusively. When only the caudal part of the red nucleus was involved in the injection, the olive was entirely clear of grains. Minor contralateral distributions were observed in the dorsomedial cell column, the medial tip of the dorsal lamella and in the caudal medial accessory olive. The deep layers of the superior colliculus were found to project strongly to the contralateral medial accessory olive immediately beside subnucleus β and weakly to the same area ipsilaterally. Four pathways were identified as contributing fibers to the olivary projections. These were the medial longitudinal fasciculus, the medial tegmental tract, the central tegmental tract and tectospinal or tectobulbar fibers. The rubrospinal tract did not contribute projections to the olive. Injections in the caudate nucleus, entopeduncular nucleus and ventral anterior and ventral lateral thalamic nuclei, did not result in any labeling in the olive.
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  • 29
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    Experimental brain research 46 (1982), S. 12-23 
    ISSN: 1432-1106
    Keywords: Cat ; Medullary nuclei ; Dorsolateral spinal afferents ; Orthograde degeneration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The course and termination of afferents in the spinal dorsolateral fascicle to some medullary sensory nuclei were studied by tracing degeneration following lesions of spinal white matter. The main conclusions depend on successive degeneration experiments; other points were studied with single-stage lesions. The dorsal column nuclei were particu-larly studied; terminations in these nuclei following dorsolateral lesions followed a clear-cut pattern, with fibres arising from segments below T 6 terminating in the gracile nucleus and those with more rostral origin solely in the cuneate nucleus. In both nuclei, the major terminations were in their rostral third with most fibres traversing deep caudal regions where some termination also occurred. Some fibres ended contralaterally. These restricted regions of termination contrasted with the wide-spread terminations seen after lesions of the dorsal column. A region at the cuneate rostral pole, adjacent to but clearly separable from nucleus z, receives a dense projection from both caudal and rostral spinal levels, the former fibres terminating in the dorsal part of the region, the latter extending more ventrally. We treat this as a separate subnucleus. The afferents to the dorsal column nuclei (together with those terminating in the other nuclei studied) were confined to the extreme dorsolateral white matter. Our observations confirm the established view that only afferents arising from caudal segments (below at least T 4–5) terminate in nucleus z, and that afferents terminating in group x arise from all levels (at least between C 5 and L 5): also that neither receives any afferents through the dorsal columns. Dorsolateral fibres arising from segments above at least T 6 terminate in a clear-cut area at the lateral border of the external cuneate nucleus. Heavy terminal degeneration was also seen in the lateral cervical nucleus of afferents arising from both above and below T4–5
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  • 30
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    Naunyn-Schmiedeberg's archives of pharmacology 321 (1982), S. 44-47 
    ISSN: 1432-1912
    Keywords: Vagal reflex bradycardia ; Carotid sinus nerve stimulation ; Depressor nerve stimulation ; Clonidine ; Yohlmbine ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Vagal reflex bradycardia was induced in anaesthetized cats with high level spinal axotomy by electrical stimulation of either the carotid sinus nerves or a depressor nerve. In both preparations reflex bradycardia increased with the rate of stimulation. Injection of 1 μg/kg clonidine into a lateral cerebral ventricle augmented reflex bradycardia in response to carotid sinus nerve stimulation while the same dose of clonidine was ineffective when given intravenously. The antagonistic effect of intracerebroventricular yohimbine (50 μg/kg) indicated that the effect of clonidine was due to its α1agonistic action. In contrast to carotid nerve stimulation the reflex bradycardia in response to depressor nerve stimulation was affected neither by intracerebroventricular injection of clonidine (2 μg/kg) nor by yohimbine (100 μg/kg). It is concluded that in the cat, the function of the central parts of the baroreceptor reflex which originate from the carotid sinus area is augmented by stimulation of α1adrenoceptors while the function of those parts originating from the aortic area is not.
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    Naunyn-Schmiedeberg's archives of pharmacology 321 (1982), S. 282-286 
    ISSN: 1432-1912
    Keywords: Release of endogenous histamine ; Hypothalamus ; Cat ; Freely moving rabbit ; Electrical stimulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The hypothalamus of anaesthetized cats and conscious, freely moving rabbits was superfused with CSF through double-walled, push-pull cannulae and the release of endogenous histamine was determined in the superfusates by a radioenzymatic assay. In the posterior hypothalamic area of the anaesthetized cat, the rate of release of endogenous histamine varied rhythmically; phases of high rate of release appeared at 60 min cycles. The release of histamine was increased by electrical stimulation of the superfused area, as well as by hypothalamic superfusion with potassium-rich CSF. In the conscious rabbit, the anterior hypothalamic area and the posterior hypothalamic nucleus were superfused simultaneously. In both regions, the resting release of histamine varied rhythmically at approximately 70 min cycles. Phases of high or low-rate of release in the anterior hypothalamic area coincided with the corresponding phases in the posterior hypothalamic nucleus. The rhythmic release of endogenous histamine in the hypothalamus, as well as the ability of depolarizing stimuli to enhance the release of the amine support the idea that histamine acts as a neurotransmitter in the central nervous system.
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  • 32
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    Pflügers Archiv 394 (1982), S. 156-160 
    ISSN: 1432-2013
    Keywords: Spinal sympathetic nucleus ; Antidromic field potential analysis ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The spinal sympathetic preganglionic nuclei were mapped using antidromic field potential analysis during electrical stimulation of L2 and L3 white rami. The spinal sympathetic nuclei were localized respectively in L2 and L3 segments of the lumbar cord as a narrow strip along craniocaudal axis of the spinal cord. The caudal and of each preganglionic sympathetic nucleus was localized caudally to the corresponding dorsal root entry (DRE). The cranial end of the nucleus in different experiments was localized at different levels along the corresponding DRE or cranial to the corresponding DRE. We suggest that neurones which send axons to a single white ramus form an anatomically separate sympathetic preganglionic nucleus in the lumbar spinal cord within one segment.
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  • 33
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    Pflügers Archiv 395 (1982), S. 99-107 
    ISSN: 1432-2013
    Keywords: Dorsal spino-cerebellar tract ; Signal transmission from Ia afferents ; Sinusoidal muscle stretch ; Quantitative analysis ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract A defined class of cells within the nucleus dorsalis (Clarke's column) receives excitatory input from Ia afferents of mainly one muscle. Action potentials were recorded from axons of these cells (DSCT neurons) which are excited by Ia afferents of the gastrocnemius muscles. We investigated the response to sinusoidal muscle stretch over a wide range of amplitudes (10 μm–4 mm) and frequencies (0.1–130 Hz) in the deefferented preparation. The dynamic stretch was superimposed on a moderate static muscle stretch to ensure that the muscle was not slack during the phase of release. The response up to 10 Hz was displayed as PST histograms (cycle histograms) and a sinewave of stretch frequency was fitted to the PST histograms to define amplitude and phase of a response sinewave. At a constant frequency of about 3Hz, the relation between stretch amplitude and response amplitude could well be described by decelerating intensity functions: the hyperbolic or tanh log function and a modified power function (exponent 0.48±0.12). The phase lead of the response sinewave increased with increasing stretch amplitudes of up to 0.5 mm and then decreased. At constant stretch amplitudes of 0.5–2.0 mm the frequency response was investigated. In relation to stretch frequencies between 0.1 and 1 Hz an increase in the response amplitude of 4.4dB was observed and an increase for 13dB/decade between 3 and 10 Hz. At 0.1 Hz the phase of the response sinewave was 48° in advance and increased to a maximum lead of 89° at 6–8Hz. Above 10Hz the positions of the responding action potentials with respect to the stretch cycle were used to define a phase, which was in advance up to 60 Hz but decreased and changed to a phase lag at higher frequencies. If in PST histograms no periods of silence occurred during the phase of stretch release, the mean discharge rate was found to be independent of the sinusoidal stretching. If the pauses were present the mean rate increased with increasing stretch frequencies or amplitudes.
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  • 34
    ISSN: 1432-2013
    Keywords: Cat ; Carbon monoxide ; Chemoreceptor mechanism
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Carbon monoxide (CO) slugs (10–100 ml) injected into the inspired air of 6 hypoxic, anaesthetized cats reduced carotid body chemoreceptor discharge. The inhibition was invariably associated with a sharprise in $$P_{a, O_2 }$$ which was continuously recorded by a fast responding intravascular electrode. This suggests that CO in solution in the blood leaving the lungs displaces O2 from blood after it has left the exchange region and that the displaced O2 raises the $$P_{a, O_2 }$$ and inhibits chemoreceptor discharge. Our results provide no support for the idea that a haemoglobin-like pigment is involved in the mechanism of arterial chemoreceptor excitation.
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  • 35
    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: Molecular connectivities of submolecules [H. Joela, Theor. Chim. Acta 39, 241 (1975)] corresponding to Kekulé structures of nine nonalternate hydrocarbons and four nonbenzenoid hydrocarbons containing four-membered rings are correlated with their Kekulé indices. In the latter class of compounds it was observed that the corresponding submolecules contain cut vertices and bridges in contrast to submolecules of benzenoid hydrocarbons which are devoid of such bridges. It was observed, furthermore, that the branching index goes up with the number of bridges in the submolecule. The results present an application to the abstract relation [D. Cvetković, I. Gutman, and N. Trinajstić, J. Chem. Phys. 61, 2700 (1974)] between resonance and MO theories.
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  • 36
    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: It is well known that the CNDO and INDO methods fail in the field of theoretical conformational analysis of conjugated compounds. The NDDO approximation, however, can be applied very successfully to this problem. In this paper, a comparative analysis of these three approximations is performed to clarify the reasons for the failure of the former two methods. It is shown that the defects are inherent in their formalisms, and there is no reasonable possibility to compensate them (e.g., by reparametrization) at the level of the CNDO and INDO approximations. The central inadequacy is the oversimplified treatment of the two-center exchange interaction. In the case of molecules containing heteroatoms with lone-pair electrons the known defects concerning the description of Coulombic interactions of anisotropic charge distributions can additionally influence the results. To overcome these shortcomings, at least an extension of the formalism to the level of the NDDO method is necessary.
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  • 37
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    International Journal of Quantum Chemistry 21 (1982), S. 899-903 
    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: To calculate atom-atom interactions at high temperatures, one needs the electron densities of the interacting atoms. The present paper outlines an approach by which the temperature-dependent electron densities of compressed atoms may be obtained. The approach suggested makes use of the temperature-dependent Thomas-Fermi (TF) equation, and a variational principle by which this equation may be solved approximately.
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  • 38
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    International Journal of Quantum Chemistry 21 (1982), S. 905-915 
    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 performance of a recently proposed scaled one-electron Hamiltonian (SOEH) model is tested against parallel sets of restricted open-shell calculations by the method of Roothaan. It is found that the energy calculated by SOEH model, in general, lies slightly higher than the energy computed by the restricted open-shell method of Roothaan lending credibility to the application of variational argument to the scaled pseudoenergy functional (Eav) for deriving the SOEH model. The numerical stability of the converged SOEH energy with respect to changes in trial vectors indicates the reliability of the method. The SOEH model is shown to perform well in the calculation of geometries of radicals and ions. The convergence behavior of the SOEH model is compared with that of the restricted open-shell method of Roothaan.
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  • 39
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    International Journal of Quantum Chemistry 21 (1982), S. 943-943 
    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
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  • 40
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    International Journal of Quantum Chemistry 22 (1982), S. 183-190 
    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: Operator Ω and reaction operator T of Löwdin are studied with a slightly different approach, which leads to a clearer understanding of their nature and brings out the relevance of the conditions for the invertibility of K studied in the preceding work in this series.
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  • 41
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    International Journal of Quantum Chemistry 22 (1982) 
    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
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  • 42
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    International Journal of Quantum Chemistry 22 (1982), S. 241-251 
    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 roles of kinetic and potential energy operators in the formation of a chemical bond are investigated using the virial and electrostatic theorems. It is shown that an integrated form of the virial theorem throws a new light on a paradox involving changes in the mean kinetic energy on bond formation. Detailed calculations on the ground state of H2+ lead to a surprisingly simple electrostatic approximation to the bond. The entire potential curve is given to good accuracy (ca. 80% bond energy) by the electrostatic forces between the two protons and a single, nodeless, spherically symmetric charge cloud representing the electron, provided that, if the bond is stretched beyond about 3.6 a.u. the charge cloud switches suddenly from a central location to a position near one proton.
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  • 43
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    International Journal of Quantum Chemistry 22 (1982), S. 289-292 
    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: It is shown that the utilization of an average occupation number for open shell orbitals, having different occupation numbers in a degenerate wave function, tantamounts to disregard first order contributions in a CI-type expansion of the wave function. These contributions are taken into account in a SCF process that derives the differently occupied open shell orbitals as eigenfunctions of different Fock-type operators and accounts for the total symmetry.
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  • 44
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    International Journal of Quantum Chemistry 22 (1982), S. 351-365 
    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 singlet instabilities of the RHF ground state in infinite polyenes have been studied in the framework of a semiempirical PPP Hamiltonian, accounting for long-range Coulomb interactions until convergence of the ground-state energy per electron value. The symmetry-adapted RHF solution (SAS) has been shown to be unstable to the formation of bond-order alternation waves (BAW's) and charge-density waves (CDW's). The CDW solutions have been shown to be higher in energy than the corresponding BAW solutions and to represent saddle points of the energy hypersurface, unstable to the formation of BAW's for physically realistic range of variation of the semiempirical parameters. Analytical formulas for the SAS ground-state energy per electron have been derived in case of a Coulomb law and a Mataga-Nishimoto formula for the two-center Coulomb integrals.
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  • 45
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    International Journal of Quantum Chemistry 22 (1982), S. 415-420 
    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: Calculations with pseudopotentials of double-zeta quality have been performed on ethylene, acetylene, and water molecules. A description of the carbon-carbon double and triple bonds is presented in the framework of the pseudo-FSGO method. A possible model of the oxygen lone pairs has been established and its functioning has been proved by calculations on the water molecule.
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  • 46
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    International Journal of Quantum Chemistry 22 (1982), S. 435-440 
    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: 2 Ill.
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  • 47
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    International Journal of Quantum Chemistry 22 (1982), S. 441-441 
    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
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  • 48
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    International Journal of Quantum Chemistry 22 (1982), S. 459-484 
    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 Hartree-Fock molecular orbital (MO) theory for treating diradical intermediates was explained pictorially by drawing molecular orbitals of diradical species such as ring-opened trimethylene. The generalized MO theory applied to elucidate electronic mechanisms of concerted, ionic, radical, and ion-radical reactions of organic reactants in the ground state. Generalized MO computations revealed the most essential characteristics of these reactions and mutal relationships between the worlds of Woodward-Hoffmann and Hughes-Ingold. Generalized MO studies supported our orbital symmetry, stability and pairing rules for concerted, ionic and radical reactions in the ground state, respectively. An extension of MO treatments to excited states reactions was briefly pointed out in relation to the density and spin correlation functions by the multireference CI wave functions.
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  • 49
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    International Journal of Quantum Chemistry 22 (1982), S. 547-556 
    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 nonplanarity of a peptide unit has been studied by the ab initio method (GAUSSIAN 76) considering both the pyramidal structure of nitrogen and the variation of the ω angle for the N-methyl-acetamide and N-ethyl-acetamide in their cis and trans conformations. Several semiempirical methods have also been used for the sake of completeness of this work. All methods except CNDO and PCILO support a nonpyramidal structure for the nitrogen. The distortions of the planarity of the peptide unit show for both cis and trans conformations of the model compounds a significant asymmetric shift of the minimum on the energy curve for the ω rotation.
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  • 50
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    International Journal of Quantum Chemistry 22 (1982), S. 293-298 
    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 calculations of long-range interaction energy are often based on multipole expansion. The truncated multipole expansion and interaction energy calculated with it are noninvariant with respect to an arbitrary choice of local coordinate systems. In this paper we show that truncated multipole expansion of form Σk = 1n CkR-k is “numerically” independent on a choice of local coordinate systems, if convergence conditions are satisfied.
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  • 51
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    International Journal of Quantum Chemistry 22 (1982), S. 307-330 
    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: Euler transformation for accelerating convergence of a series is considered in the context of handling divergent (asymptotically convergent) perturbation series. A generalized (parametrized) version of this transformation is developed, based on the conjecture of Dalgarno and Stewart, which works better. Viewed from this standpoint, the Padé approximants follow as a special case of the parametrized Euler transformation (PET), as is the case with the μ transformation procedure of Feenberg in a perturbative context. The PET is shown to serve as a more general method of handling a divergent series and is able to appreciate the construction and convergence behavior of specific sequences of Padé approximants. The role of parametrization in the context of the Z-1 perturbation theory of atoms is also noted and the workability of the adopted strategy is demonstrated by choosing some specific test cases.
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  • 52
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    International Journal of Quantum Chemistry 22 (1982), S. 385-395 
    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 method is formulated for enumerating and constructing isomerization reactions of molecules exhibiting large amplitude nonrigid motions. This method not only enumerates the isomers of nonrigid molecules and the corresponding rigid molecules but also the symmetry species spanned by the equivalent structures whose representative is an isomer. Consequently, using the method of correlating the symmetry species of a group to the symmetry species of its subgroup the splitting patterns of isomers of nonrigid molecule to those of rigid molecule are obtained. This provides an elegant method for both enumerating and constructing reaction graphs. The method is illustrated with examples.
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  • 53
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    International Journal of Quantum Chemistry 22 (1982), S. 429-431 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 54
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    International Journal of Quantum Chemistry 22 (1982), S. 443-443 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 55
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    International Journal of Quantum Chemistry 22 (1982), S. 537-545 
    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: Enzymes are large aperiodic structures and this hinders both ab initio molecular orbital and Bloch-type band theory of calculations. A frontier orbital perturbation theory of catalysis is applied to enzymes. Reasons are given for proposing that the induced-fit conformational changes, essential to enzymatic catalysis, leads to an increase in the electronic eigenvalue density at the active site, enhancing the necessary catalytic orbital perturbation.
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  • 56
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    International Journal of Quantum Chemistry 22 (1982), S. 575-582 
    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 hypothesis that an electrostatic effect of the buried aspartate side chain may contribute considerably to the extreme catalytic power of serine proteinases is presented. This statement is based on an analysis of environmental effects, due to amino acid residues in the vicinity of the Ser-221…His-64 couple and to hydration in subtilisin BPN'.
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  • 57
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    International Journal of Quantum Chemistry 22 (1982), S. 661-662 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 58
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    International Journal of Quantum Chemistry 22 (1982), S. 681-690 
    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 influence of a small deformation of CĈO angle in phenol (tilt), into the rotational far-infrared (FIR) spectrum is analyzed using several approaches. In all of them, the CNDO/2 method is used to determine the potential energy functions. In a first step, the C—O bond and the rotation axis are both supposed to coincide with the C2 symmetry axis of the phenyl group. With this assumption the torsional frequencies are calculated in both the symmetric and asymmetric rotor approximations. In a second step, the tilt of the C—OH bond is determined theoretically and found to be -3°, measured from the C2 symmetry axis, the C—OH bond crossing this axis, Using this second geometry, and taking as the rotation axis the C2 axis, the torsional frequencies are again determined in both approximations. An improvement of the calculated transition energies is encountered at each stage of the calculation, when compared with experimental data. Finally the importance of the introduction of a tilt into the FIR torsional frequency calculations is discussed.
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  • 59
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    International Journal of Quantum Chemistry 22 (1982), S. 775-782 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The considerations of Walsh rules are extended to rationalize the loss of planarity in the 1,3nπ* states of simple carbonyl and thiocarbonyl molecules. The role of Fermi correlation in shaping the differences between conformations in the singlet and the triplet state is emphasized. The role played by the π* orbital is also considered.
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  • 60
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    International Journal of Quantum Chemistry 22 (1982) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 61
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    International Journal of Quantum Chemistry 22 (1982), S. 871-888 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In presence of external electric and magnetic fields, the Schrödinger equation for many-electron systems is transformed into a continuity equation and an Euler-type equation of motion in configuration space. Then, using the natural-orbital Hamiltonian, as defined by Adams, the two fluid-dynamical equations are derived in the three-dimensional space. This generates a “classical” view of such quantum systems, corresponding to an MCSCF wave function: The many-electron Schrödinger fluid consists of individual fluid components, each corresponding to a natural orbital and having its own charge density and current density. The local observables, viz., the net charge density and net current density, are obtained by merely summing over the natural orbitals, with the occupation numbers as weight factors; but, the net velocity field cannot be so obtained. Further, although each fluid component moves irrotationally in the absence of a magnetic field, the net velocity field is not irrotaional. The irrotational character of each velocity component is destroyed by rotation of the nuclear framework of the system while electron spin introduces an additional term, the spin magnetization moment, into each component current density. The physical significance of the fluid-dynamical equations as well as their advantages and disadvantages are discussed.
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  • 62
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    International Journal of Quantum Chemistry 22 (1982), S. 971-988 
    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 diabatic representation is introduced to describe electronic states around adiabatic pseudocrossings, as an alternative to presently available representations. A transformation from the adiabatic to the new diabatic representation is chosen to assure well behaved diabatic potentials for arbitrary momentum coupling strengths. Parameters of the transformation are determined by minimizing momentum couplings in the pseudocrossing region. The problem of two electronic states in one relative position variable is treated in detail and is studied with a numerical model. A comparison of results of our procedure and of other available ones is given. The present developments also provide a criterion for neglecting momentum couplings based on their strength and on the range of collision energies.
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  • 63
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    International Journal of Quantum Chemistry 22 (1982), S. 939-970 
    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 magnitude of reorganization energies in the photoelectron (PE) spectra of various transition metal compounds with Mn, Fe, and Ni as 3d center is studied by means of a variable INDO Hamiltonian. The Koopmans defects are analyzed as a function of the one-electron resonance integral βμνAB and as function of the one- and two-center electron-electron interaction integrals. βμνAB has the property of an inverse coupling constant; reorganization effects are enlarged with reduced βμνAB values. In the limit of very small resonance integrals a reduction of the calculated Koopmans defects due to modified localization properties of the orbital wave function is encountered. The two-center electron-electron interaction integrals γμνAB have been calculated via an exponential formula with a variable range parameter. In the limit of long-range potentials with flattened γ;μνAB gradients a significant reduction of relaxation and correlation is diagnozed; large defects are predicted in the short-range limit with steep gradients in the repulsion potential. The one-center Coulomb and exchange integrals (γμνAA, KμνAA) have been modified by a multiplicative factor. With enlarged one-center integrals enhanced Koopmans defects are encountered. The reorganization energies are determined by means of a Green's function approach with a renormalized approximation for the self-energy part.
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  • 64
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    International Journal of Quantum Chemistry 22 (1982), S. 1153-1175 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Using the optimal wave functions obtained by means of the superposition of correlated configurations method, elaborated previously, static and dynamic polarizabilities and rigorous lower bounds to them have been calculated for the ground states of three-electron atoms in the lithium isoelectronic sequence (Li I-C IV). The results can be treated with considerable confidence, especially for higher members of the sequence. Furthermore, the calculated rigorous lower bounds for static polarizabilities enable us to rule out several theoretical and experimental values obtained previously. The results obtained by us are then employed to evaluate the leading unknown terms in the Z-1-type expansion for the polarizability, extending thereby our treatment to much higher members of the isoelectronic sequence.
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  • 65
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    International Journal of Quantum Chemistry 22 (1982), S. 1209-1220 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two small groups (E, σν) and (E, C2) are proposed to describe the orbital symmmetry of the whole reaction paths with respect to suprafacial and antarafacial sigmatropic rearrangements. Furthermore, the symmetries of the two small groups are extended to the systems as a many body treatment performed by Matsen.
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  • 66
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    International Journal of Quantum Chemistry 22 (1982), S. 1271-1279 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: There is considerable evidence indicating that the carcinogenic action of vinyl chloride involves metabolic conversion to the epoxide (chlorooxirane) as the initial step. In order to learn more about its subsequent behavior, we have computed structures, energies and other properties for two different protonated forms of the epoxide, and also for two possible rearrangement products, chloroacetaldehyde and acetyl chloride. An ab initio SCF-MO procedure (GAUSSIAN 70) was used. Oxygen protonation is found to weaken both C—O bonds, the effect being greater for the bond involving the carbon bearing the chlorine. Chlorine protonation leads to a marked weakening of the C—Cl bond; this suggests a possible loss of HCl, leaving behind a carbonium ion (and possible alkylating agent or rearrangement precursor). Thus, while C—O bond breaking is doubtless an important reaction pathway for chlorooxirane, our results indicate that attention should also be focused upon the C—Cl bond; its rupture may conceivably be a key step in the biological action of vinyl chloride.
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  • 67
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    International Journal of Quantum Chemistry 21 (1982) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 68
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    International Journal of Quantum Chemistry 21 (1982), S. 3-25 
    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 study of large orders of perturbation theory in various problems is reviewed: the anharmonic oscillator, the Zeeman and Stark problems, double wells, and the like. Padé and Borel summability and path integral ideas are discussed. The rigorous results on the subject are summarized.
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  • 69
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    International Journal of Quantum Chemistry 21 (1982), S. 105-118 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The original motivation for studying the asymptotic behavior of the coefficients of perturbation series came from quantum field theory. An overview is given of some of the attempts to understand quantum field theory beyond finite-order perturbation series. At least in the case of the Thirring model and probably in general, the full content of a relativistic quantum field theory cannot be recovered from its perturbation series. This difficulty, however, does not occur in quantum mechanics, and the anharmonic oscillator is used to illustrate the methods used in large-order perturbation theory. Two completely different methods are discussed, the first one using the WKB approximation, and a second one involving the statistical analysis of Feynman diagrams. The first one is well developed and gives detailed information about the desired asymptotic behavior, while the second one is still in its infancy and gives instead information about the distribution of vertices of the Feynman diagrams.
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  • 70
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    International Journal of Quantum Chemistry 21 (1982), S. 147-151 
    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 estimate radii of convergence of the Rayleigh-Schrödinger perturbation expansions for various energy levels of the π-electron model of the benzene molecule, described by the Hubbard Hamiltonian in both weakly and strongly correlated limits. They are determined using a “generalized” Cauchy criterion applied to the numerically determined coefficients of the pertinent expansions.
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  • 71
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    International Journal of Quantum Chemistry 21 (1982), S. 199-207 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several tunneling phenomena are surveyed. A unified, rigorous treatment of them can be based on a simple technique of integration by parts coupled with growth estimates of eigenfunctions, using, for example, WKB approximations. In particular, the analysis of Harrell and Simon of the resonance widths in the hydrogen Stark effect can be simplified.
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  • 72
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    International Journal of Quantum Chemistry 21 (1982), S. 195-197 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is proved that the Borel sum of the Rayleigh-Schrödinger perturbation expansion eigenvalue of the triple well anharmonic oscillators p2 + x2 - 2g2nx2n+2 + g4nx4n+2, g 〉 0, n = 2.3,… is a complex eigenvalue of a different problem. Its relation with the eigenvalues of the original Hamiltonian is discussed.
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  • 73
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    International Journal of Quantum Chemistry 21 (1982), S. 217-229 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 74
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    International Journal of Quantum Chemistry 21 (1982), S. 259-267 
    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 size consistency error formula, correcting for the erratic dependence on the number of particles in a doubly substituted (or otherwise restricted) configurational interaction (CI) treatment, is derived. The formula is expressed in terms of the particle pair eneriges ∊k and the normalization integrals Δk of the corrections to the unperturbed normalized wave function. The theory as well as the results for the 1A1 ground state of H2O and the 2B1 state of H2O+ show close agreement with the coupled electron pair approach (CEPA).
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  • 75
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  • 76
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    International Journal of Quantum Chemistry 21 (1982), S. 411-418 
    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 symmetry groups of all trees are shown to be expressible as generalized wreath products by a tree pruning algorithm. The symmetry groups of certain cyclic graphs which can be expresssed as generalized compositions are also shown to be generalized wreath products. The symmetry groups of complete multipartite graphs can be obtained in a similar manner. Character tables of symmetry groups of certain chemical graphs are also obtained.
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    International Journal of Quantum Chemistry 21 (1982), S. 851-855 
    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 comparative analysis is carried out on the strengths of binding of a series of transition metal ions to a water molecule using CNDO type MO theory developed earlier. Comparative features of the energetics of metal-ligand bonds in aquo and amine complexes are also analyzed.
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    International Journal of Quantum Chemistry 21 (1982), S. 885-897 
    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 reduced local energy EL of Rothstein and co-workers is discussed as a criterion for the local accuracy of approximate wave functions. The behavior of EL for different approximation levels is discussed. It is shown that, for particular classes of wave functions, fluctuations of EL reflect local inaccuracies of the wave function as compared to certain convergence limits. The applicability of this criterion is illustrated with approximate Hartree-Fock wave functions for water and methane.
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  • 79
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 927-935 
    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: Starting from the Hohenberg-Kohn functional we show that when the energy density is given as a function of ρ and ∇ρ, i.e., ξ = ξ(ρ, ∇ρ), the condition ∇ρ · n = 0 (which was found by Bader et al. to define virial fragments), appears as a natural boundary condition for the variation of this functional. We also show that when the energy density includes second order derivatives (∇2ρ) this condition is necessary but not sufficient to guarantee the vanishing of the variation. The implications of these results are discussed in the context of a density functional theory for virial fragments.
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  • 80
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982) 
    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
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  • 81
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 611-616 
    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 variation-perturbation method for solving a first-order equation of Rayleigh-Schrödinger perturbation theory is presented. The method consists of the combination of variational procedures and successive approximations. The recurrence formulas generate successively the higher-order approximations of the variational solutions. It is possible to obtain the almost exact solution within a few steps. The method is applied to the calculations of the polarizabilities of a one-dimensional harmonic oscillator and of the hydrogen atom, and the dipole-dipole interaction energy of two hydrogen atoms.
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  • 82
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 671-672 
    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
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  • 83
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 699-710 
    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 optimization (Eo) and property optimization (PO) were performed on the H2O molecule. A definition of the “optimality” κ, a dimensionless quantity of the form \documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm optimality} \equiv \kappa = \left({\sum\limits_i {\left[{\omega _i \left\langle {\hat o} \right\rangle _i - O_i } \right]^2 } } \right) $$\end{document}has been proposed where ωi is a weighting factor, 〈ǒ〉i is the computed observable, and Oi is the corresponding property measured experimentally. The minimization of κ leads to property optimization methods (POM) which is a useful alternative to energy optimization methods (EOM).
    Additional Material: 6 Ill.
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  • 84
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 727-739 
    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: It is shown how branching ratios can be obtained from complex coordinate rotation calculations. The procedure is applied to a rotational Feshbach resonance in a model atom-diatom van der Waals complex which has two open channels present, and to a simple two-channel model potential problem which has been treated by other workers.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 85
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982) 
    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
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  • 86
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 179-190 
    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 summary results of a bound-state perturbation theory for a one-space and one-time dimension nonrelativistic spinless (Schrödinger) particle, a relativistic spinless (Klein-Gordon) particle, and a relativistic spin-half (Dirac) particle in central fields due to scalar or fourth-component vector-type interactions for an arbitrary bound state. This is accomplished by the reduction of the wave equations to Ricatti form. This enables a decoupling between the pair of coupled first order differential equations on the large and small component Dirac wave functions or a decoupling of the second order differential equation in the Schrödinger or Klein-Gordon equations. All corrections to the energies and wave functions, including corrections to the positions of the nodes in excited states, are expressed in quadratures in a hierarchial scheme, without the use of either the Green's function or the sum over intermediate states. For the ground states of a Schrödinger particle, it is possible to extend this technique to multidimension in the case where the perturbation is due to noncentral fields, for example, in the problem of a nonrelativistic hydrogen atom in a linear combination of multiple fields.
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  • 87
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 209-211 
    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
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  • 88
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 239-250 
    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 molecular theory of phase transitions in fatty acid monolayers at the air/water interface is proposed based on rotational ordering of molecules about their longitudinal axes. The first order statistical mechanical lattice model of Bell, Mingins, and Taylor (BMT) which is an equilibrium diluted Ising model is used to describe the monolayer behavior of some simple aliphatic carboxylic acids. The interaction energy parameters in the BMT model are adjusted to give reasonable agreement with the experimentally observed chain length dependence, and the energies thus obtained are compared with those calculated for interacting aliphatic carboxylic acid dimers by the technique of perturbative configuration interaction using localized orbitals (PCILO). It is concluded that intermolecular rotational ordering due to the anisotropy of the intermolecular potential plays a significant role in simple fatty acid monolayer phase behavior. A possible experimental test of the model is briefly described.
    Additional Material: 6 Ill.
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  • 89
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982) 
    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
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  • 90
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 369-398 
    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 superoperator formalism for matrix propagators is reviewed, with special attention to the validity of superoperator resolution of the identity. The equation of motion for the particle-hole propagator is discussed. Decoupling procedures based on inner projections and partitioning are examined showing the desirability of self-consistent approximations. The conditions under which a state can be a vacuum for a given linear manifold of operators are analyzed.
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  • 91
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 475-485 
    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 total (elastic and inelastic) intensity of electrons scattered by CO2 was measured in the s range of 1 to 12 Å-1 and compared with the theoretical intensity calculated from the Hartree-Fock molecular wave function and those calculated for the independent-atom-model (IAM) molecule. In the range of s ≲ 4 Å-1 the electron correlation effect on the total scattered intensity was found to be represented by that for the IAM molecule.
    Additional Material: 4 Ill.
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  • 92
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 557-563 
    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 structures of TTF, TTF1+, and TTF2+ are described by means of an ab initio Hartree-Fock-Slater procedure with a double-zeta STO basis. Electronic and photoemission spectra, bonding, and charge distributions are discussed and compared to experiments and previous calculations.
    Additional Material: 3 Tab.
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  • 93
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 591-610 
    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 bivariational scheme based on the general linear group of spin orbital space is presented, with the aim of obtaining approximations to the spectra of complex rotated Hamiltonians.
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  • 94
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 1079-1089 
    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 strategy for the evaluation of two-center overlap and Coulomb integrals is illustrated by using computer-generated formulas produced from 1s orbitals. There is no loss in generality as these formulas have the same structure for higher quantum numbers. For small parameter values, singularities may be removed from the formulas by expanding exponential functions and collecting coefficients of like powers by machine. Suitable terminated expansions, along with exact formulas, permit high accuracy throughout the entire possible range of parameter values.
    Additional Material: 5 Tab.
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  • 95
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982) 
    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
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  • 96
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 771-778 
    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 novel graph-theoretical approach for ordering Kekulé valence structures of benzenoid hydrocarbons is presented. The approach involves the transformation of the Kekulé structures into the subspaces of their individual double bonds. The submolecules generated in this way [H. Joela, Theor. Chim. Acta 39, 241 (1975)] are ordered according to suitable connectivity indices. The resulting orders parallel those predicted from the so called Kekulé indices [A. Graocvac, I. Gutman, M. Randić, and N. Trinajstć, J. Am. Chem. Soc. 95, 6267 (1973)]. A relation is thus illustrated between VB and MO theories. The method is new and allows the prediction of the relative stabilities of structures from purely combinatorial vent without resort to computer.
    Additional Material: 3 Ill.
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  • 97
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 823-831 
    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: Class sum theory, the duality with IRREP methods and tensor operators in the group algebra are discussed by generalizing the diagrammatic approach of conventional IRREP theory to include group label manipulation. Concepts such as invariant nodes and Jucys-Levinson-Vanagas reduction theorems generalize straightforwardly. The results are capable of unique simplification for certain nodes, when the group rearrangement theorem is useable or when a class sum is performed. A duality transformation (between IRREP-partner and class-element labels) emerges as an important concept.
    Additional Material: 7 Ill.
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  • 98
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 857-860 
    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: It is shown that the determination of a unique scaling parameter, based on scale-invariant forms for energy in the scaled zero-order Hamiltonian approach of Feenberg, is not possible because the higher-order invariants themselves are nonunique.
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  • 99
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 937-938 
    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
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  • 100
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 21 (1982), S. 945-965 
    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: Relationships are formulated in an attempt to explain the variation in the antitumour activity and toxicity of a series of diacridines. Three types of conformation are considered, these being relevant to the three types of double intercalation of DNA. The CNDO/2 method, with the incorporation of symmetry adapted orbitals, is used to obtain electron reactivity indices. Significant correlations are presented between the biological activities and the electronic and steric indices employed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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