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  • 1985-1989  (740)
  • 1980-1984
  • 1965-1969  (658)
  • 1955-1959
  • 1985  (740)
  • 1969  (658)
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  • Computational Chemistry and Molecular Modeling  (330)
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  • 1985-1989  (740)
  • 1980-1984
  • 1965-1969  (658)
  • 1955-1959
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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 60 (1985), S. 559-563 
    ISSN: 1432-1106
    Keywords: Cat ; Visual cortex ; Multiunit recordings ; Response variance ; Response covariance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The activity of pairs of neurons in the visual cortex (area 17) of anaesthetized, paralysed cats was recorded using two independently manipulated micropipettes. The number of spikes in the evoked responses of pairs of single neurons were analyzed for response covariance. Responses of the majority of cell pairs (83%) did not covary. Covariance was restricted to closeby neurons with distances of less than 150 μm and with identical orientation and ocular dominance preference.
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  • 2
    ISSN: 1432-0568
    Keywords: Synaptology ; Cerebellum ; Quantitative analysis ; Autoradiography ; Electron microscopy ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary In a previous study observations in semithin sections of E-PTA-stained cerebellar cortex of the cat revealed differences in size of synaptic grids between the molecular and granular layer (Van der Want et al. 1984). In addition, synaptic size differences were observed between superficial and deep levels in the molecular layer. The present study was an attempt to analyze synapses in ultrathin sections of the cerebellar cortex with special emphasis on size differences of distinct types of synapses at different levels in the molecular layer. Climbing fibers were identified by means of anterograde transport of 3H-leucine injected in the inferior olive and parallel fibers were identified on account of fine structural criteria. Synaptic profiles were measured semi-automatically in the neuropil of the cerebellar cortex at the supra-Purkinje level and the subpial level. Measurements of the trace- and chordlength were obtained from random sections. The frequency distribution of the true diameters of the synapses was reconstructed with a discrete “unfolding”-procedure. The overall diameter at the superficial level was 390.2±1.5 nm, at the deep level 406.6±1.5 nin. Climbing fibers exhibited mean values of 431.9±4.7 and 461.3±4.1 nm at these levels and parallel fiber terminals mean values of 370.7±2.9 and 395.8±3.0 nm. The frequency distributions showed remarkable and statistically significant differences compared with the overall distributions observed at the superficial and the deep levels respectively. The frequency distributions of synaptic diameters at the superficial and deep levels also differ significantly. The results suggest that synapses are characterized by a specific size which might be related to the region of termination or might be determined by the afferent neuron. This is in agreement with earlier observations in E-PTA treated material.
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  • 3
    ISSN: 1432-0568
    Keywords: Lateral reticular nucleus ; Superior colliculus ; Retrograde transport of WGA-HRP ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Medium-sized and large superior collicular neurons were retrogradely labelled after small ejections of the wheat germ agglutinin-horseradish peroxidase complex in the lateral reticular nucleus of the feline medulla. The projection from the superior colliculus to the lateral reticular nucleus is bilateral with a contralateral predominance. It originates mainly from the intermediate, but also from the deep gray layer of the superior colliculus. Our observations provide evidence that the lateral reticular nucleus is an important target of tectal efferents. The findings are discussed in relation to the organization of other fiber connections of the superior colliculus.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Anatomy and embryology 171 (1985), S. 83-89 
    ISSN: 1432-0568
    Keywords: Quantitative anatomy ; Synaptic length ; Synaptic curvature ; Cerebeller cortex ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary At the supra Purkinje layer and the subpial level in the molecular layer of lobules V and VI of the cerebellar cortex of the cat, synaptic profiles were measured in ultrathin serial sections treated with either osmium tetroxide (OsO4) or ethanolic phosphotungstic acid (E-PTA). From trace and chord lengths of the intercepts of synaptic profiles the curvature and the mean caliper diameter of the synapse was calculated. In OsO4-material the curvature of synapses yielded an average angle of about 47 degrees and about 36 degrees in E-PTA material. Although these values are contrary to the assumption of a flat disc, which is commonly required in stereological procedures to estimate caliper diameter, the effect of the curvature on the estimation of the mean caliper diameter is limited. This is shown by serial reconstruction analysis of the largest diameter of synapses from maximal arc and chord length measurements at the subpial and supra Purkinje level. The results provide quantitative data concerning synaptic size, curvature and the frequency of intercepts per synapse at the subpial and supra Purkinje level in the cerebellar cortex in OsO4 and E-PTA material. In addition the advantages and disadvantages of E-PTA and osmiumtetroxide staining in quantitative analysis are discussed.
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Anatomy and embryology 171 (1985), S. 105-120 
    ISSN: 1432-0568
    Keywords: Cerebral cortex ; Corpus callosum ; Anterior commissure ; Horseradish peroxidase ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Large injections of horseradish peroxidase throughout major portions of the right cerebral hemispheres of four cats revealed extensive distributions of the neurons of origin of the corpus callosum, the anterior commissure and the hippocampal commissures in the uninjected left hemispheres. The distributions of labelled neurons were mapped by semiautomatic computer microscope. The radial and tangential neuron distributions presented here are of a higher density and greater extent than those in previously published studies based on injections of transportable label to more circumcribed areas of the cerebral cortex of the cat. Generally, commissural neurons in the cat were distributed in a bilaminar fashion with supragranular cells more numerous than infragranular cells.
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 59 (1985), S. 395-403 
    ISSN: 1432-1106
    Keywords: Nucleus of the optic tract ; Direction-selective retinal ganglion cells ; Optokinetic reflex ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary We have studied the physiological properties of ganglion cells in the retina of the cat. The experiments were designed to identify those ganglion cells which project to direction-selective cells in the nucleus of the optic tract (NOT), by demonstrating their antidromic activation at low threshold from an electrode in the NOT. These ganglion cells presumably provide the retinal drive to the optokinetic reflex. Altogether, 11 such ganglion cells were identified in a population of 578 cells studied. All 11 were W-cells, with slow-conducting axons. Five of the 11 had on-centre direction-selective receptive fields; the other 6 had a variety of receptive field patterns. Thus, on centre-selective cells form a much higher proportion of the retinal input to direction-selective cells in the NOT than of the overall ganglion cell population. However, their receptive field properties were too varied fully to account for the selectivity of NOT cells for horizontal stimulus movement. In summary the retinal input to the NOT appears to be formed principally or entirely by W-class ganglion cells, including many which are direction selective. It still seems necessary, however, to postulate, some non-retinal mechanism to account for all the receptive field properties of direction-selective NOT cells.
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 59 (1985), S. 463-469 
    ISSN: 1432-1106
    Keywords: Nitrous oxide ; Visual cortical cells ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The directional preferences, receptive field areas, peristimulus-time (PST) histograms and spontaneous activities of 112 feline visual cortical (area 18) cells were studied before, during, and after the administration of nitrous oxide. These cellular characteristics were altered by nitrous oxide inhalation; some quite substantially. The data indicate that the functional characteristics of cortical visual cells, such as the receptive field and the directional preference, are variable; and, among other factors, depend also on the anaesthetic administered to the animal.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 59 (1985), S. 485-490 
    ISSN: 1432-1106
    Keywords: Vision ; Cat ; Pupil dimensions ; Luminance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The relationships between luminance and height, width or area of the feline pupil were investigated in awake, normal adult cats whose pupils were photographed over a range of light levels with the aid of electronic flash. The results are compared with previous measurements of pupil width and height in awake animals (Kappauf 1943); and with estimates of pupil width, height and area in lightly-anaesthetised cats (Wilcox and Barlow 1975). The implications of these results for retinal illumination and colour discrimination are discussed.
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  • 9
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 59 (1985), S. 633-635 
    ISSN: 1432-1106
    Keywords: Retinal ganglion cells ; Cat ; Optic nerve cut ; Retrograde labeling ; HRP
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary After intracranial transection of the optic nerve in cats the retinal stump of the nerve was injected with HRP. Surviving retinal ganglion cells can be retrogradely labeled at least up to 15.5 months of postoperative survival.
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 57 (1985), S. 576-584 
    ISSN: 1432-1106
    Keywords: Cat ; Lectin-conjugated horseradish peroxidase ; Lateral cervical nucleus ; Spinocervical tract ; Somatotopic termination
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The labelling pattern of the feline lateral cervical nucleus (LCN) was investigated after pressure injections of lectin-conjugated horseradish peroxidase into cervical, thoracic or lumbar segments of the spinal cord. Sixteen cats received a 5–8 nl injection staining large parts of mainly the ipsilateral grey matter of a single segment. Light microscopic examination of frozen sections reacted with tetramethylbenzidine showed a somatotopic organization in the LCN. Rostral segments of the spinal cord projected mainly to rostroventral and medial parts of the ipsilateral LCN, while more caudally located segments projected to more dorsocaudal and lateral parts of the nucleus. Minor contralateral labelling with a similar somatotopic arrangement was seen in animals given cervical and lumbar injections. No significant labelling was found in the LCN of three control animals, the segmental injections of which were engaged mainly into the ipsilateral dorsal columns and the dorsolateral funiculus. Ultrastructural analysis in two animals which received multiple cervical or lumbar injections showed that about 70% of the peroxidase-positive structures in the LCN were boutons and the rest small myelinated axons. The precise termination pattern of ascending afferents to the LCN is compatible with the somatotopic organization of the other relay centres in the spino-cervicothalamic pathway.
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  • 11
    ISSN: 1432-1106
    Keywords: Cat ; Learning ; Limbic system ; Memory ; Multiple lesions ; Plasticity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Previous investigations (Irle and Markowitsch 1982a, 1983, 1984) demonstrated that triple or fourfold lesions within the cat's limbic system fail to produce learning impairments, as opposed to lesions of single or double loci, when tasks of visual reversal, delayed alternation, and active two-way avoidance were used. On the basis of these results, limbic regions of the cat's brain might be considered unessential for intact learning and mnemonic functions. Therefore, in order to obtain indisputable information on the importance of the limbic system for learning and memory, lesions of nearly all limbic core regions of the cat were performed. Ten cats received lesions of seven limbic core regions: the septum, amygdala, anterior thalamus, mamillary bodies, cingulate cortex, subicular cortex, and the hippocampus proper. Nine of these animals were tested postoperatively in the acquisition of a visual reversal task, a spatial alternation and delayed alternation task, and an active two-way avoidance task, and were then compared to the performance levels of ten control animals. The experimental animals turned out to be unimpaired in all tasks tested; the performance scores in the visual reversal and delayed alternation task and — for some experimental animals in the active two-way avoidance task even indicate a slight, though statistically insignificant, facilitation in the learning behavior of these animals. It is assumed that the learning functions underlying the tasks used were taken over by other brain regions, which, prior to massive limbic lesions, may be suppressed or otherwise inhibited. Alternatively, utilization of spared tissue in the damaged limbic regions must be considered as the possible explanation.
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  • 12
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 58 (1985), S. 427-434 
    ISSN: 1432-1106
    Keywords: Cat ; Retinal ganglion cells ; Atropine ; Optical blur ; Acuity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Two preparations were used to study the developmental effects of prolonged blurring of retinal images on the acuities of retinal ganglion cells. Five kittens were raised from three weeks to six months of age with daily administration of atropine to one eye. Another two kittens were raised from three weeks to 16 weeks with a contact lens of high refractive power fitted to one eye. Behavioural estimates of the visual acuity were made for two animals from each group. Animals of both groups demonstrated an amblyopia in the experimental eye: visual acuity varied from 1.8 to 2.5 cycles per degree compared with 6.0 to 7.5 cycles per degree when using the normal eye. The spatial resolving properties were measured for retinal ganglion cells within the amblyopic eyes of two lens-reared cats and three atropinized cats. Brisk-sustained (X) cells were recorded from along the naso-temporal division. The acuities of ganglion cells from the lens-reared cats were indistinguishable from those from normal cats at comparable eccentricities. However, for the cats raised with atropine administration, sub-normal acuities were determined for retinal ganglion cells from all regions that were studied in the experimental eye. We conclude that blur of retinal images produced by external means has no effect on the resolving power of retinal ganglion cells. The lowered ganglion cell acuities encountered with the atropinised cats must be attributable to a secondary effect of the atropine administration. Organic changes in the retinal blood vessel pattern support this contention.
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  • 13
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 61 (1985), S. 109-116 
    ISSN: 1432-1106
    Keywords: Motor cortex ; Reticulospinal neuron ; Corticobulbar pathways ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The connections between the pericruciate cortex and the medullary reticulospinal (RS) neurons were studied in anesthetized cat. Intracellular recordings were made from reticulospinal neurons and the effects of stimulating different areas of the pericruciate cortex were compared. (1) EPSPs were elicited in all the 93 neurons studied which were antidromically activated by spinal stimulation and had an IS-SD notch on the ascending limb of their antidromic spikes. According to the conduction velocity (c.v.) of the axon and the minimal EPSP latency to cortical stimulation, the neurons could be divided into two groups, i.e. fast-conducting RS neurons (FRS neurons, c.v. 〉 45 m/s) and slow-conducting RS neurons (SRS neurons, c.v. 〈 45 m/s). The minimal latencies of FRS neurons were equal to or shorter than 2 ms whereas those of SRS neurons were longer than 2 ms. (2) EPSPs with short latency (〈 2 ms) could be evoked in FRS neurons by stimulating a relatively wide cortical area including the major part of precruciate area 4 and area 6, with a central area of strongest excitatory effect located in area 4 slighthly medial to the tip of the cruciate sulcus. Stimulation of the postcruciate area 4 only produced long latency EPSPs. (3) By extrapolation from the cortical and peduncular latencies and the conducting distances it was revealed that the earliest part of the minimal latency EPSPs were monosynaptically evoked in FRS neurons and were mediated by fastconducting corticobulbar fibers. (4) FRS neurons could be excited by stimuli applied to both ipsilateral and contralateral pericruciate cortex. The influence from the contralateral cortex was slightly stronger.
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  • 14
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 57 (1985), S. 499-511 
    ISSN: 1432-1106
    Keywords: Cat ; Tensor tympani motoneurons ; Somadendritic morphology ; Intracellular HRP ; Auditory nuclei ; Tensor tympani motor nucleus of V ; Trigeminal motor nucleus
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The morphology of single tensor tympani motoneurons was investigated following antidromic identification and intracellular injection of horseradish peroxidase. Eight motoneurons were selected for complete reconstruction and quantitative analysis. The mean size of tensor tympani somata (26.3±1.8 μm) make this parvocellular cluster of motoneurons below the trigeminal motor nucleus a population of the smallest cranial motoneurons yet described. Axons emerged from either the soma or a primary dendrite. They coursed dorsolaterally frequently through the trigeminal motor nucleus before looping ventrolaterally into the Vth nerve. No collaterals were observed within the brainstem. The 5 primary dendrites of each cell branched heavily and, on average, exhibited 40 terminal branches with an average tree expansion of 1262.5 μm. The dendritic arborization extended far beyond the nuclear boundaries described by the distribution of cell bodies. These data suggest that the overall membrane area for synaptic innervation is large and thus it provides morphological evidence for the hypothesis that tensor tympani motoneurons receive divergent multisensory synaptic input. The latter assumption was supported by morphological and electrophysiological evidence including close the proximity of motoneuronal dendrites to auditory (superior olivary complex) and somatosensory (trigeminal) relay centers. Since no dendrite ever entered the trigeminal motor nucleus proper the tensor motoneuron pool is distinct from the trigeminal not only in terms of soma size, location and function, but also the disposition and expansion of the postsynaptic receptive field. Based on these criteria the tensor tympani motoneuron pool should no longer be regarded as an accessory trigeminal nucleus but be recognized in its own right as the tensor tympani motor nucleus of V.
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  • 15
    ISSN: 1432-1106
    Keywords: Developmental plasticity ; Visual cortex ; Noradrenaline ; Cat ; 6-hydroxydopamine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Ten kittens had cannulas inserted into their lateral ventricles for daily injections of 6-hydroxydopamine (6-OHDA). At 5–6 weeks of age one eye was sutured shut, and one week later recordings were made from the visual cortex to assay the ocular dominance of a sample of cells. In six kittens the injections of 6-OHDA were continued until the day before recording, while in four kittens the injections were stopped around the time of eye suture, on the assumption that continued injections of 6-OHDA over several days has effects that are not specific to the noradrenaline (NA) system and that the two procedures might show different results. In all animals the concentration of NA in the visual cortex near the site of recording was reduced by approximately 90%. In all animals the ocular dominance histograms recorded from the visual cortex were shifted so that the majority of cells (83 ± 13%) were dominated by the open eye. There were no substantial differences between the two groups of experimental animals or between the experimental animals and two control animals that had cannulas implanted and ascorbate alone injected without 6-OHDA. We conclude that the concentration of NA in the visual cortex can be reduced substantially by injections of 6-OHDA into the lateral ventricle without preventing the shift in ocular dominance that usually occurs after suturing shut the eyelids of one eye.
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  • 16
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 57 (1985), S. 427-442 
    ISSN: 1432-1106
    Keywords: Cat ; Motor cortex ; Single unit activity ; Tracking ; Input switching
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary In a previous study in the cat, we have reported that motor cortex neurons discharging before the initiation of an aimed forearm response (lead cells) are better timed to movement of a display (stimulus) than to the response. The present study was done to distinguish the coding of stimulus and response features in the discharge patterns of such early activity in motor cortex. Single neurons were recorded in the arm area of motor cortex in three cats performing the same pair of responses (forearm flexion and extension) but to display movements in either of the two directions by changing display polarity. The modulation of lead cell activity was contingent on the occurrence of the learned motor response and timed to the stimulus in all conditions. The majority of lead cells (88%, n = 50) fell into one of two distinct classes. In one class of neurons, force-direction (56%, n = 32), activity was contingent on a single direction of forelimb response (flexion or extension) and was thus independent of the direction of the display stimulus. The only muscles whose patterns matched the activity of this class of response-related neurons were forelimb flexors and extensors. In these neurons, the onset of modulation was timed to one or the other of the two stimuli according to the stimulus direction which elicited the appropriate response. Thus, the display-related input to these neurons varied according to the response required. In the second class of neurons, stimulus-direction (32%, n = 18), modulation was associated with a specific stimulus direction rather than the response direction. The pattern of activity of these neurons was similar to the pattern of EMG signals of shoulder and neck muscles during the different task conditions. The contraction of proximal and axial muscles corresponded to a second response elicited by the stimulus, namely attempts at head rotation towards the moving display and was independent of the conditioned forelimb response in both time of onset and direction. To test the possibility that stimulus-direction neurons participated in the control of head rotation we trained two of the animals to also produce isometric changes in neck torque in the direction of the moving display without making the forelimb response. The activity of stimulus-direction neurons was similarly modulated during performance of the neck task. By contrast, force-direction neurons examined during the neck task were either unmodulated or discharged after the neck response. These data suggest that force-direction neurons participate in response initiation and that their activity is triggered by stimuli specific for the task. The reorganization of the inputs to motor cortex is likely to result from gating mechanisms associated with behavioral set. Such neural gates could provide for the efficient transfer of any member of an array of behaviorally relevant stimuli to restricted sectors of the somatotopically organized motor areas.
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  • 17
    Electronic Resource
    Electronic Resource
    Springer
    Experimental brain research 59 (1985), S. 206-212 
    ISSN: 1432-1106
    Keywords: Lateral geniculate nucleus ; ChAT-immunocyto-chemistry ; Cholinergic pathways ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary In this study we demonstrate at the ultrastructural level that both the dorsal lateral geniculate nucleus (dLGN), the visual relay of the thalamus, and the perigeniculate nucleus (PGN), the visual segment of the thalamic reticular nucleus (TRN), are densely innervated by fibres with Choline-Acetyl-Transferase (ChAT) like immuno-reactivity. These axons make synaptic contacts with interneurones considered to be inhibitory, both in the PGN and within the synaptic glomeruli of the dLGN. In addition, Chat positive terminals form intra- and extraglomerular synapses with dendrites thought to arise from relay cells. We interpret these results as evidence for direct cholinergic modulation of both relay cells and inhibitory interneurones.
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  • 18
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    Electronic Resource
    Springer
    Experimental brain research 61 (1985), S. 94-108 
    ISSN: 1432-1106
    Keywords: Cerebral cortex ; Canal-neck interaction ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Interaction of semicircular canal and neck proprioceptive inputs was studied in the cerebral cortex of awake, intact cats. Neuronal responses were recorded extracellularly in the anterior suprasylvian gyrus of the left hemisphere. Stimulations consisted of horizontal rotations in the dark applied as sinusoids or position ramps. There were three stimulus conditions: (1) Pure canal stimulation; rotation of whole body. (2) Pure neck stimulation; rotation of trunk about stationary head. (3) Canalneck interaction; rotation of head about stationary trunk. (1) We recorded 105 neurons with either Type I or Type II canal response. These showed often pronounced non-linearities such as a clear firing increase upon rotation in the “on-direction” and hardly any decrease in the opposite direction. The responses reflected mostly angular velocity, but angular position signals were also obtained. (2) In 79 neurons, either Type I or Type II neck responses were obtained. They coded either angular velocity, velocity plus position, or position. (3) Canal-neck convergence was found in 67 of 88 neurons tested. In the majority of neurons, interaction was “dantagonistic” in the sense that the canal and neck responses tended to cancel each other during rotation of the head about the stationary trunk. These neurons could signal trunk rotation in space rather than head in space or head relative to trunk. Most of the remaining neurons showed a “synergistic” interaction such that the response upon head rotation was enhanced as compared to whole body or trunk rotation. These neurons might be involved in the dual task of monitoring head rotation in space and relative to trunk. Interaction was compatible with linear summation of canal and neck inputs in 70% of the neurons. In part of these, however, the assumption had to be made that the interaction had taken place already at some stage prior to the cortical neurons investigated. The response characteristics of cortical canal neurons are discussed in comparison to vestibular nuclear neurons. Furthermore, parallels are drawn between the observed canal-neck interactions in the cortical neurons and (i) interactions of canal and neck dependent postural reflexes in the decerebrate cat, and (ii) interactions of canal and neck induced turning sensations in man.
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  • 19
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    Electronic Resource
    Springer
    Experimental brain research 61 (1985), S. 117-127 
    ISSN: 1432-1106
    Keywords: Horizontal optokinetic nystagmus ; Nucleus of the optic tract ; Monocular deprivation ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary 1. Six cats monocularly deprived by eye lid closure within the first week after birth showed the same deficits in the optokinetic reflex (OKR) when tested through the deprived eye as adults irrespective of whether the deprivation period was 6, 24 or 36 months. Closed loop gain (eye velocity/ stimulus velocity) during temporo-nasal stimulus movement was below 0.8 and approached zero at stimulus velocities above 20°/s. Naso-temporal stimulus movement was ineffective in eliciting OKR gain higher than 0.1 at velocities above 10°/s. 2. Different optokinetic deficits were found when the non-deprived eye was tested. In 3 cats OKR gain of the non-deprived eye was reduced with temporally directed stimulus movement when compared to normal whereas the gain of nasal OKR was uneffected. In these cats only monocular cells could be found in the nucleus of the optic tract (NOT), a pretectal cell aggregation involved in the optokinetic reflex pathway. In the other 3 cats the OKR of the non-deprived eye was not different from normal and could be elicited almost equally well in both directions. In these cats binocular cells were found in the NOT ipsilateral to the non-deprived eye. Again duration (6, 24 or 36 months) of monocular deprivation had no influence on this dichotomy. 3. In a cat with asymmetric OKR of the non-deprived eye, the removal of the visual cortex ipsilateral to the non-deprived eye produced a small but significant gain decrease for temporal OKR of the non-deprived eye but no change when the deprived eye was tested. Visual cortex lesion ipsilateral to the deprived eye in the same cat had also no effect on the deprived eye's performance but reduced nasal OKR gain for the non-deprived eye at high velocities. 4. The effects induced by long term monocular deprivation were not reversed after intensively forcing the use of the deprived eye by closing the non-deprived eye. Also enucleation of the deprived eye had no effect on the gain of the non-deprived eye. 5. These optokinetic deficits are discussed in relation to functional changes in the NOT.
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  • 20
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    Experimental brain research 58 (1985), S. 125-133 
    ISSN: 1432-1106
    Keywords: Cat ; Kitten ; Cytochrome oxidase ; Visual cortex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The laminar pattern of cytochrome oxidase activity was studied in visual cortical areas 17,18 and 19 in adult cats and kittens, following electrophysiological determination of the boundaries of these areas in all but the youngest animals. The patterns of cytochrome oxidase staining and the cytoarchitectonic appearances of areas 17, 18 and 19 were compared. At all ages activity was especially high in the region of layers IV and VI in areas 17 and 18, and was low in all laminae in area 19. The results suggest that the degree of cytochrome oxidase activity in these regions of the visual cortex may be related to the strength and type of projection that they receive from the lateral geniculate nucleus. The cytochrome oxidase technique is a useful means of defining the 18/19 border, and may help locate the boundary between areas 17 and 18, in both adult cats and kittens.
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  • 21
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    Experimental brain research 58 (1985), S. 134-143 
    ISSN: 1432-1106
    Keywords: Cat ; Lateral geniculate nucleus ; Recurrent inhibitory system ; Variable gain regulator
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Inhibitory interactions between interneurones of the lateral geniculate nucleus (LGN) of the cat were studied with an indirect method based on intracellular recordings of synaptic responses in principal cells. Recurrent inhibitory postsynaptic potentials (IPSPs), evoked by antidromic activation of principal cell axons in the visual cortex, were depresse by a preceding stimulation of the optic tract or the visual cortex. Disynaptic feed-forward IPSPs, evoked by optic tract stimulation, were likewise depressed after cortex stimulation. The duration of the depression was in both cases about 100 ms. The effect was not due to conductance changes in the recorded principal cells or to activation of corticogeniculate fibres. The observations indicate that perigeniculate neurones, the recurrent inhibitory interneurones of the LGN, have mutual inhibitory connexions and that they also project to intrageniculate interneurones, the inhibitory cells in the feed-forward pathway to principal cells. These conclusions were supported by intracellular recordings from a few interneurones. No evidence was found for interaction between feed-forward interneurones activated from separate eyes or for a projection from intrageniculate interneurones to perigeniculate cells. The results point to an unexpected similarity in the organization of the recurrent inhibitory system of principal cells in the LGN and of spinal motoneurones. It is suggested that the recurrent system of the LGN serves as a variable gain regulator in analogy with a recently proposed model for the spinal system.
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  • 22
    ISSN: 1432-1106
    Keywords: Reticulo-hypothalamic-hippocampal system ; Cerebral blood flow ; ECoG ; Hippocampal electrical activity ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The effect of stimulation of the medial and lateral reticulo-hypothalamic-hippocampal (RHH) systems on cerebral blood flow (CBF) and electrical activity of the hippocampus and neocortex was examined in 19 encéphale isolé cats. ECoG was recorded from posterior sigmoid gyri and marginal gyri and hippocampal activity from dorsal hippocampus. Changes in hippocampal activity were evoked by electrical stimulation of RHH systems. CBF was measured by external monitoring of the clearance of 133Xe given as a single bolus in the carotid artery. Stimulation of the lateral system resulted in desynchronisation of ECoG and hippocampal activity without changes in CBF. Stimulation of the medial system elicited desynchronisation in ECoG modulated by theta-like synchrony, theta activity in the hippocampus and a 45% CBF increase. After atropine administration, low frequency, high voltage waves appeared in both ECoG and hippocampal activity, but no change in CBF was observed. During stimulation of the medial system there were no changes in the type of electrical activity but the CBF response was still preserved (increase by 50%). Stimulation of the lateral system did not change either the type of electrical activity or the CBF. The results indicate that the two systems of neuronal pathways, which mediate two different patterns of electrical response in the dorsal hippocampus but similar ECoG activity in the neocortex, elicit different CBF responses. It is argued that the alterations of electrical activity of the neocortex and hippocampus mediated by these two pathways depend on the cholinergic system, whereas the CBF changes depend on a different mechanism.
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  • 23
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    Experimental brain research 60 (1985), S. 350-362 
    ISSN: 1432-1106
    Keywords: Pretectum ; Development ; Retinal afferents ; Visual responses ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Neuronal responses in the pretectum (PT) were analyzed in 4–16 week old kittens after visual and electrical stimulation and compared with adult responses from a previous study. All three retinal fiber types projecting to the adult PT could be electrically activated in kittens from 4 weeks on. There was a dramatic reduction of response latencies to electric shocks to retinal afferents applied at the optic chiasm (OX) and optic tract (OT) in postsynaptic cells as a function of age, involving X-, Y-, and Wfibers. At four through six weeks postnatally the reduction in latency was found to be due to enhanced signal transmission at the axonal terminal region. Latency reduction continued after six weeks of life due to sharp increases in conduction velocity of the afferent fibers. Different steps in the maturation of visual response specifity were found for neurons of different functional types. Possible relationships are discussed between the development of neuronal responses of pretectal cells and the maturation of oculomotor behavior.
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  • 24
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    Experimental brain research 60 (1985), S. 363-374 
    ISSN: 1432-1106
    Keywords: Pretectum ; Development ; Cortical influence ; Receptive field properties ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The sensory corticopretectal projection in the cat and in its postnatal development were investigated combining neuroanatomical and electrophysiological techniques. The anatomical pattern of fiber termination was studied in relation to age using the anterograde HRP tracing method. Large injections were made in areas 17 and 18 of one or both hemispheres in 1–13 week old kittens and cats. Terminal label in the ipsilateral pretectum was seen only after the fourth week of life. Electrical stimulation in the same cortical areas evoked postsynaptic orthodromic excitation in 9–18% of cells at 4 weeks increasing to about 60% in the adult. In cats, but not in kittens, successful stimulation depended on the retinotopic matching of stimulation and recording sites. In adult cats a high incidence of direction and velocity tuning and a high degree of binocularity were seen in cells driven by the cortex as opposed to cells not so driven. Cortex driven cells in cats and kittens received convergent retinal input mainly via direct W-fibers, whereas cells not driven from cortex shock mainly received delayed W-fiber input. In kittens visual responses lacked sensitivity for direction and high movement velocity of patterns until 6 weeks postnatally, whereas ocular dominance distribution was not age-dependent.
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  • 25
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    Experimental brain research 60 (1985), S. 411-416 
    ISSN: 1432-1106
    Keywords: Vision ; Motion after-effects ; Cat ; Visual cortex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Responses of striate cortical neurones to bars of optimal orientation and width, moving with fixed velocity, were recorded in the lightly anaesthetized cat. Effects of periods of pre-adaptation with square-wave gratings of variable spatial frequency and velocity, drifting continuously in each cell's preferred or null directions, were investigated. Variations of cells' directional bias and responsiveness to oriented bars were assessed in relation to the degree and time-course of pre-adaptation to drifting gratings, compared with the preceding level of firing when exposed to uniform backgrounds of the same average luminance. All cells showed some susceptibility to pre-adapting moving gratings: subsequent responses to a bar were initially depressed in the direction of pre-adaptation and, in direction-biased or bidirectional cells, were enhanced in the opposite direction, compared with bar responses following exposure merely to a uniform background. These effects were strongest and most consistent amongst standard complex cells and weakest amongst special complex cells: maximal effects were obtained with adapting gratings of optimal velocity and spatial frequency.
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  • 26
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    Experimental brain research 60 (1985), S. 1-9 
    ISSN: 1432-1106
    Keywords: Strabismic amblyopia ; Cat ; Retina ; Acuity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Experiments were carried out to determine the effects of different types of experimental strabismus on the acuities of retinal ganglion cells. Six kittens were raised from twenty-one days of age with an esotropia surgically induced by myectomy of the lateral rectus muscle and a large portion of the superior oblique muscle. The results are compared with those, previously reported, from five other cats also made esotropic, but by tenotomy of the lateral rectus. All animals tested behaviourally were amblyopic in the strabismic eye. For square wave gratings, the visual acuities were 1.0 to 2.5 cyc/deg through the strabismic eye compared with 6.0 to 7.5 cyc/deg through the non-deviating eye. The cut-off spatial frequencies were determined for 132 brisk sustained cells from five of the myectomized strabismic cats. There was a loss of approximately 20% in cut-off spatial frequency when compared with both normal and tenotomized cats. A correlate of the physiologically observed difference between the tenotomized cats and the myectomized cats was also found in the morphology of cells in the lateral geniculate nucleus. The tenotomized cats showed no evidence of cell shrinkage in laminae receiving a projection from the amblyopic eye whereas in the myectomized cats large differences were observed in cell cross-sectional areas between laminae receiving input from the amblyopic eye and those receiving input from the non-deviating eye. Together, these findings indicate that the presence of a neural deficit in the retina of strabismic cats is associated with the actual removal of extra-ocular muscle and probably has little to do with the optical quality of images arriving at the retina.
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  • 27
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    Experimental brain research 60 (1985), S. 19-26 
    ISSN: 1432-1106
    Keywords: Corpus callosum ; Binocular depth perception ; Stereoacuity ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The role of the corpus callosum in the mediation of binocular depth perception was examined by measuring monocular and binocular depth discrimination thresholds in cats which had undergone section of the corpus callosum shortly after birth. Three kittens had the posterior callosum sectioned at the age of eleven days. A fourth kitten underwent a sham operation and one additional animal served intitially as an unoperated control. Monocular and binocular depth thresholds were measured for all kittens when they were between three and five months old. Although there was some individual variability, none of the callosum-sectioned kittens showed any deficits of binocular depth perception relative to normal animals. The initially unoperated kitten had its callosum sectioned at five months and was retested following surgery. Its performance did not change from preoperated levels. Finally, the three neonatal callosum-sectioned kittens underwent section of the optic chiasm when they were six months old, causing a complete breakdown in binocular depth discrimination. The results are interpreted to indicate that although the corpus callosum may be a sufficient pathway for the maintenance of stereopsis in cat, it is not necessary.
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  • 28
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    Experimental brain research 60 (1985), S. 179-183 
    ISSN: 1432-1106
    Keywords: Area 20 ; Corticofugal connections ; Pupilloconstrictor area ; Near reflex ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Following injections of horseradish peroxidase-wheat germ agglutinin conjugate (HRP-WGA) and tritiated leucine into area 20 of the cat, terminal labeling was observed in visual areas 19, 21, the splenial visual area, the lateral suprasylvian area as well as in premotor, association and limbic related cerebral cortical regions. Labeled terminals in the subcortex were distributed in the caudate nucleus, the claustrum, the putamen, the anterior ventral nucleus, the intralaminar nuclei, the caudal division of the intermediate lateral nucleus, the lateralis posterior-pulvinar complex, the parvocellular C laminae of the dorsal lateral geniculate nucleus and the ventral lateral geniculate nucleus. In HRP-WGA preparations, retrogradely labeled somata were observed in these regions with the exception of certain subcortical structures. The projections are discussed with respect to the possible role area 20 plays in the cortical control of pupillary constriction.
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  • 29
    ISSN: 1432-2072
    Keywords: β-Carbolines ; FG 7142 ; Benzodiazepines ; Diazepam ; Ro 15-1788 ; Drug dependence ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract The β-carbolines, which are potent ligands for benzodiazepine receptors, antagonize the pharmacological actions of benzodiazepines. In the cat, the stable β-carboline derivative methylamide-β-carboline-3-carboxylate, FG 7142, and the specific benzodiazepine antagonist Ro 15-1788 reversed behavioral and electroencephalographic (EEG) changes produced by a single dose of diazepam. Surprisingly, the β-carboline did not elicit signs of withdrawal when given after 22 days of a daily dose regimen of diazepam, while Ro 15-1788 precipitated an acute abstinence syndrome largely characterized by tremors, increased muscle tone, back arching, myoclonic jerks and pupil dilatation. Unlike Ro 15-1788, the β-carboline produced effects of its own such as behavioral states of arousal and fearfulness. These findings indicate that the β-carboline functionally interacts with benzodiazepine receptors in a manner unlike that seen with typical agonists and antagonists.
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  • 30
    ISSN: 1432-2013
    Keywords: Arterial chemoreceptors ; Cat ; Control of breathing ; Electrical stimulation ; Intracranial chemosensitivity ; Oesophageal pressure ; Respiration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Abstract Ventilatory responses to stimulation of chemoreceptor afferents were studied in the anesthetized, spontaneously breathing cat. Short bursts of electrical stimuli were applied, at various times in the inspiratory or expiratory phase of consecutive breaths, to the carotid sinus (CSN) and aortic nerves (AN) and to the ventral medulla (VM), and effects on tidal volume (V T), inspiratory, expiratory and cycle durationst I,t E,t tot) and in ventilation (E) were measured. The responses evoked by stimulating CSN, AN and VM were qualitatively the same, although there were quantitative differences. It was found that effects of stimulation in expiration were restricted to the expiratory phase, and vice versa for inspiration. Stimulation during both inspiration and expiration resulted in increasedV T, by increasing end-inspiratory or decreasing end-expiratory lung volume, respectively, and also increased ventilation, E. These effects were most marked in response to stimulation in inspiration. During both phases there was an increasing effect with increasing delay of the stimulus,t St, from onset of inspiration or expiration, respectively. There was a continuous increase int I, from below control to above control values, with increasingt St during inspiration and similarly fort E during expiration. Hence, the total respiratory cycle duration was shortened when a stimulus was applied early in either phase, and was prolonged, when it was applied late. The results show that stimulation of peripheral and of central chemoafferents exerts qualitatively similar effects on respiration. The central neuronal mechanisms generating both inspiration and expiration show the same changes in reactivity in the respiratory cycle.
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  • 31
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    International orthopaedics 9 (1985), S. 123-127 
    ISSN: 1432-5195
    Keywords: Hip Capsule ; Cat ; Afferent receptors
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Résumé Les auteurs ont étudié les propriétés des nerfs afférents à la capsule de la hanche, chez le chat en imprimant à l'articulation des mouvements de rotation et sur des préparations de capsule isolée et ouverte en l'étirant directement grâce à un dispositif mécanique. In situ, on a trouvé deux types de nerfs afférents, les uns ayant en réponse à la rotation articulaire une étendue complète de sensibilité et les autres seulement une sensibilité limitée. Sur la capsule isolée les nerfs afférents sont indentiques en ce qui concerne le seuil et la sensibilité et on ne trouve aucun récepteur complet. On en conclut que les récepteurs de toute l'étendue de la sensibilité qui pénètrent les nerfs articulaires de la hanche sont des fibres en fuseau d'origine musculaire et non des récepteurs capsulaires. Sur ces bases et sur les résultats précédemment obtenus chez l'animal et chez l'homme, les auteurs discutent le rôle des récepteurs articulaires dans la cénesthésie et le sens des positions.
    Notes: Summary The properties of the afferent fibres from the capsule of the hip joint have been studied in the cat in situ, in relation to joint rotation, and in an isolated capsule preparation which was opened and stretched directly with an actuator. In situ two types of afferent fibres were found, those having a full range of sensitivity and others having only a limited range in response to the joint rotation. When studied in isolated tissue the afferent fibres of the capsule were uniform in threshold and sensitivities, and no full range receptors were found. We conclude that the full range receptors which enter the articular nerve of the hip are spindle afferents and not capsule receptors. On the basis of these and previous results in animals and man the role of joint receptors in kinaesthesia and position sense is discussed.
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  • 32
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    Cell & tissue research 239 (1985), S. 43-50 
    ISSN: 1432-0878
    Keywords: Centriolar antigen ; Basal body ; Immunoelectron microscopy ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary An antigen common to purported centriolar and basal body regions of a variety of cell types was previously visualized by immuno-fluorescence microscopy. The present study demonstrates the localization of the antigen relative to the defined basal body structures of ciliated tracheal cells at the electron-microscopic level. After ethyldimethylaminopropyl carbodiimide-glutaraldehyde-saponin (EGS) fixation and permeabilization, immunoferritin labeling is consistently found associated with amorphous electron-opaque material in proximity to basal bodies and their ciliary rootlets, but not with basal body microtubules themselves. This distribution pattern is distinct from that of other proteins found in the apical region of ciliated cells, such as calmodulin. It is proposed that the dense material may be analogous to pericentriolar material of centrosomes.
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  • 33
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    Cell & tissue research 240 (1985), S. 541-552 
    ISSN: 1432-0878
    Keywords: Oligodendroglia ; Neuroglia ; Perineuronal satellites ; Interfascicular glia ; Pons ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Morphology, microtopography and numerical density of oligodendrocytes were analyzed by light microscopy in the pontine gray and middle cerebellar peduncle of adult cats. The cells were selectively stained by use of the dicyanoargentate technique (Ogawa et al. 1975) that visualizes the entire cell population including perikarya and characteristic features of processes. On the basis of different microtopographical relations to neuronal perikarya and/or transversely oriented axon bundles, six groups of oligodendrocytes were separately analyzed: interfascicular, intrafascicular, perifascicular, perineuronal satellite, perifascicular-perineuronal, and “neuropil” cells. The cell morphology did not co-vary with any of these groups, but the shape of oligodendrocytes was on an average more elongated in the peduncle than in the pontine gray. The average cell density was similar in the gray and white matter (55000–56000 cells/mm3). However, 76% of the cells were concentrated near neuronal perikarya and axon bundles in a volume fraction of only 34%. Between adjacent neurons and axon bundles the cell density was even higher suggesting an additive behavior of these two topographical groups of oligodendrocytes. Axon bundles within the pontine gray contained only very few oligodendrocytes (density 6% that of the peduncle). These observations and quantitative data suggest that the perifascicular cells belong to the group of oligodendrocytes that are topographically related to axons (similar to interfascicular glia of the white matter) rather than to neuronal perikarya or neuropil.
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  • 34
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    Cell & tissue research 242 (1985), S. 399-407 
    ISSN: 1432-0878
    Keywords: Cerebral microvasculature ; Inflammatory reaction ; Polymorphonuclear leukocytes ; α-Bungarotoxin ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Postcapillary venules represent the segment of the microvasculature most vulnerable to inflammatory processes. While there is a considerable body of data on the peripheral vasculature, little is known about the primary events occurring during inflammatory reactions in cererbral blood vessels. We introduce here a model by which the migration of polymorphonuclear leukocytes through the CNS endothelial barrier can be studied. Alpha-bungarotoxin is used as a chemotactic agent and is shown, for the first time, to act by activating the complement cascade. Leukocytes migrate through the endothelium transcellularly. Two modes of migration are described: (i) a direct mode whereby the cells use temporary pores in the vessel wall as portals, and (ii) an indirect mode whereby the leukocytes leave the vascular compartment after being enveloped by and incorporated into endothelial cells. The functional implications of these findings lead us to conclude that the direct mode of migration is a causal agent in the massive breakdown of the blood-brain barrier under acute inflammatory conditions.
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  • 35
    ISSN: 1432-0878
    Keywords: Substance P ; Cardiovascular system ; Central nervous system ; Immunohistochemistry ; Mapping ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The distribution of substance P-immunoreactivity (SP-IR) in the brainstem and spinal cord of normal and colchicine-pretreated cats was analysed using the peroxidase-antiperoxidase (PAP) technique. Numerous SP-IR fibers are present in the nucleus solitarius, nucleus dorsalis nervi vagi and nucleus spinalis nervi trigemini, various parts of the formatio reticularis, substantia grisea centralis mesencephali, locus coeruleus and nucleus parabrachialis. SP-IR perikarya occur in the substantiae gelatinosa and intermedia of the spinal cord, the nucleus spinalis nervi trigemini-pars caudalis, the nucleus dorsalis nervi vagi, and the nucleus solitarius, as well as in the adjacent formatio reticularis and the medullary nuclei of the raphe. In addition, SP-IR cell bodies are located in the nuclei raphe magnus and incertus, ventral and dorsal to the nucleus tegmentalis dorsalis (Gudden), nucleus raphe dorsalis, substantia grisea centralis mensencephali, locus coeruleus, nucleus parabrachialis and colliculus superior. The results indicate that SP-IR neurons may be involved in the regulation of cardiovascular functions both at the central and peripheral level. A peripheral afferent portion seems to terminate in the nucleus solitarius and an efferent part is postulated to originate from the nucleus dorsalis nervi vagi and from the area of the nuclei retroambiguus, ambiguus and retrofacialis.
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  • 36
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    International Journal of Quantum Chemistry 27 (1985), S. 97-101 
    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 provide an alternative to the biquadratic analytic scheme BIQ published earlier. This form, AMPLIN, is similar to the older linear analytic scheme, LIN. This scheme is much faster than BIQ.
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  • 37
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    International Journal of Quantum Chemistry 27 (1985), S. 105-105 
    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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  • 38
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    International Journal of Quantum Chemistry 27 (1985), S. 45-58 
    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 relations between isoscalar factors for corepresentations of antiunitary magnetic point groups are discussed in the case of associated corepresentations. The tables of the isoscalar factors for the single- and double-valued corepresentations of all tetragonal, orthorhombic, monoclinic, and triclinic Shubnikov point groups are given. Some peculiarities of the calculation method of the isoscalar factors for corepresentations are considered.
    Additional Material: 10 Tab.
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  • 39
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    International Journal of Quantum Chemistry 27 (1985), S. 89-96 
    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 method of Dupuis and King for generating matrix elements of a totally symmetric one-electron operator in terms of symmetry-distinct integrals only is generalized to the case of nontotally symmetric operators. For operators constructed from two-electron integrals, explicit reduction of integral processing to permutationally inequivalent symmetry-distinct integrals only is described, while for one-electron operators further reductions are derived using double coset decompositions. Finally, some computational consequences of this approach are briefly discussed.
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  • 40
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    International Journal of Quantum Chemistry 27 (1985) 
    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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  • 41
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    International Journal of Quantum Chemistry 27 (1985), S. 145-157 
    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 orthogonalized direct diagonalization (ODD) method is used to predict the valence-shell ionization spectra for the series of hydrocarbons ethane (C2H6), ethylene (C2H4), and acetylene (C2H2) within an EOM/propagator formalism. Both (a) third-order and (b) higher-order (with h5 terms in the excitation operator manifold) calculations are presented in order to illustrate the effect of the extended operator manifold on the predicted valence-shell spectra. It is shown that the major effect of the h5 manifold is concentrated in its “occupied” part. Along with a general shifting of the main lines for outer valence ionizations to lower values (together with a slight reduction in pole strength), it is found that the effect of the h5 manifold in the inner valence region is dependent on the system being studied.
    Additional Material: 3 Ill.
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  • 42
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    International Journal of Quantum Chemistry 27 (1985), S. 181-194 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio SCF MO calculations at the STO-3G level have been carried out on CH2OHOPO3-H and CH2OHOPO32-, which have been considered as model systems for the Cl-phosphate moiety of sugars. The results predict higher anomeric energy for the phosphate moiety at Cl atom of pyranosides. Also a trans arrangement of the exocyclic O - P bond is preferred rather than a gauche arrangement, thus exhibiting a reverse exo-anomeric effect. A complete potential energy map has been constructed for CH3OPO3-H, a model system for C6-phosphate moiety. It is seen that the bond angle optimization brings down the relative energies of various conformations. The effect of the phosphate group on the preferred conformation of phosphate containing polysaccharides is also discussed.
    Additional Material: 5 Ill.
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  • 43
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    International Journal of Quantum Chemistry 27 (1985), S. 235-244 
    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: Internal rotation energy levels for phenol, fluoracetaldehyde, and difluoracetaldehyde are estimated with two methods: first, by means of the reduced inertia moment formula introduced by Pitzer; second, with use of an internal axis system and by taking into account the influence of the overall rotation through the inertia factor. Two methods have been used to estimate potential barriers (CNDO/2 and PCILO). Results are related to the asymmetry of the tops. Theoretical far IR spectra for the three molecules are calculated. In the case of phenol, good agreement is found with experimental data.
    Additional Material: 7 Tab.
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  • 44
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    International Journal of Quantum Chemistry 27 (1985), S. 281-292 
    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: Ab initio Hartree-Fock calculations are performed on hydrates of the F- and Cl- ions using 6-31G, 6-31G**, and 6-21G basis sets. Geometries and binding energies are obtained. An estimate of the correlation energy is provided by an MP2/6-31G (Møller-Plesset second-order perturbation) calculation. Comparisons are made between the Cl-(SO2) and the Cl-(H2O) complexes.
    Additional Material: 4 Ill.
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  • 45
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    International Journal of Quantum Chemistry 27 (1985), S. 375-379 
    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 two-dimensional (2D) energy of the hydrogen molecule is carried out by the Heitler-London method. The 2D integrals (which are more localized compared to 3D ones) are performed in the light of the 3D Slater integrals. A discussion of such 2D systems is briefly outlined for doped semiconductors.
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  • 46
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    International Journal of Quantum Chemistry 27 (1985), S. 407-416 
    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 energy band of the molecular crystal NMP-TCNQ is calculated by means of the EHMO/LCAO-MO-CO method. In the calculation, both NMP and TCNQ are treated as quasi-one-dimensional columns, respectively. The results demonstrate that (i) the positions of the electronic energy bands of a molecular crystal are determined by that of the corresponding molecular orbitals of the respective isolated molecules; (ii) the widths of energy bands are determined by the interaction between the molecular orbitals of adjacent molecules in the crystal. These facts support the conclusion which we have given in the previous articles. The relationship between the structure of energy bands of the crystal NMP-TCNQ and its electrical conductivity at room temperature is discussed and compared with the crystal TTF-TCNQ. The differences of electrical conductivities of both crystals can be explained by the formula given by Fröhlich and Sewell.
    Additional Material: 5 Ill.
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  • 47
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    International Journal of Quantum Chemistry 27 (1985), S. 465-473 
    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 the π-π type complexes of pyridine with boron trihalides have been studied by means of IEHMO calculation. The results indicate that BX3(X = F, Cl, Br, I) tends to react with C5H5N in a planar configurations against the plane of C5H5N. The most stable configurations of complexes are at 60° of orientation angle ϕ for X = Cl, Br, I, but at 0° for X = F. A linear relationship between In Eb, the logarithm of rotation potential barriers, and the radii of halogen atoms r0 has been observed, and has been deduced from Morse potential function. In the complex, the donating properties of BX3 have an increase from X = F to I, and BF3 functions as an acceptor, but the others as donors. It has been shown that every energy level of the complex is corresponding to that of the donor or the acceptor, which we have discussed by the perturbation theory. The bonds between D and A appear essentially as π-π type but not pure.
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  • 48
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    International Journal of Quantum Chemistry 27 (1985), S. 547-557 
    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 redundancy-free internal valence compliance constants of open-chain water dimer and formic acid cyclic dimer have been determined by the combined use of the CNDO/Force method and the compliance constant formalism. The final compliant fields of these dimers have been refined with the help of experimental frequency data.
    Additional Material: 2 Ill.
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  • 49
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    International Journal of Quantum Chemistry 27 (1985), S. 613-623 
    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 new method of evaluation of energy matrix elements has been derived for bonded functions of Boys and a spinless Hamiltonian. In configuration-driven CI algorithm the new approach is two to four times faster than the original Reeves' one, the relative speed depending on the case. In integral-driven CI the new approach is about 10 to 12 times faster than the equivalent approach based on the Reeves' scheme.
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  • 50
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    International Journal of Quantum Chemistry 27 (1985), S. 641-651 
    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 by means of the superposition of correlated configurations method (Hylleraas-CI), that is, the combination of configuration interaction with the Hylleraas-type correlation factors, needs the effective evaluation of some nontrivial integrals. This series of papers gives the formulas for all types of integrals needed for molecular calculations when Gaussian lobe functions are used as a basis set. The formulas for two-electron integrals are given in the present paper. The preliminary results for two-electron systems are presented.
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  • 51
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    International Journal of Quantum Chemistry 27 (1985), S. 699-707 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An extended pairing scheme is presented which ensures the fulfillment of pairing conditions not only between the sets of occupied orbitals for spin α and for spin β, but also between their orthogonal complements, i.e., the sets of virtual orbitals for spin α and spin β, as well as between occupied orbitals for spin α and virtual orbitals for spin β and between virtual orbitals for spin α and occupied orbitals for spin β. It is shown that the extended pairing properties are suggested by some aspects of the construction of alternant molecular orbitals. The algorithm for singular value decomposition of rectangular matrices is proposed for use in practical implementations of the (extended) pairing scheme.
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  • 52
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    International Journal of Quantum Chemistry 27 (1985), S. 691-697 
    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 conventional partition functions of models with quadratically dependent energy spectra (e.g., translation in a box or free internal rotation), which are widely used in literature, exhibit an incorrect limit behavior in the region of low temperatures and/or small values of the characterizing molecular parameter. In particular, this leads to the absurd value  - ∞ for the contribution of these motions to the entropy term at these limit conditions. This incorrect behavior appears to be due to the replacement of rigorous summation by integration in conventional derivation of these partition functions. The derived improved practical formulas with the correct limit behavior indicate that it will be necessary to carry out quite substantial numerical corrections in the case of many reactivity characteristics reported in the literature. Particularly, the improved formulas should be applied with (small) molecular complexes at the typical temperatures of their observation, e.g., van der Waals molecules with free internal rotation. Simultaneously discussed is the possibility of application of the functional relation valid for a rigorous partition function of the considered type of energy spectrum. The reasoning in the case of the translational partition function indicates that, in principle, it can depend on the vessel shape. Possible consequences for thermodynamics of the ideal gas are analyzed.
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  • 53
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    International Journal of Quantum Chemistry 27 (1985), S. 709-730 
    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: N-representability conditions for a two-particle density operator implied by positive-semidefiniteness of the projection operator PN+1(φ1 Λ ΨN) are derived and discussed. The operator PN+1(φ1 Λ ΨN) projects onto an (N + 1)-particle antisymmetric function φ1 Λ ΨN, the Grassmann product of a one-particle factor φ1 and an N-particle factor ΨN. The polar subcone P2N(g, q) to the set of N-representable two-particle density operators P2N which corresponds to these conditions is found. It is shown that its extreme rays belong to two orbits for the action of the unitary group of transformations in one-particle Hilbert space. The facial structure of the convex set P2N exposed by elements of P2N(g, q) is analyzed. An example of the operator that changes the structure of its bottom eigenspace when the number of fermions N surpasses a certain value is noted. A new approach to the diagonal conditions for N-representability is found. It consists of the decomposition of the N-particle antisymmetric identity operator onto the mutually orthogonal projection operators.
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  • 54
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    International Journal of Quantum Chemistry 27 (1985), S. 781-786 
    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: Systematic ab initio LCAO MO calculations with basis sets of increasing size have been performed to analyze the changes in relative stabilization energies of the two cyclic (D3h and C3h symmetry) and the noncyclic HF trimers. The results form the basis for a discussion of cyclic H-transfer reactions.
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  • 55
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    International Journal of Quantum Chemistry 28 (1985), S. 1-16 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of ordering of chemical structures and subsequent comparison of their relative properties is initiated here by an approach which uses chemical points of view as well as graph theoretical considerations. Briefly, a collection of structurally related compounds (such as isomers, but even more broadly, compounds of similar chemical architecture even if involving different atoms) is examined pairwise and the degree of structural similarity is deduced from a comparison matching of their skeletons. Depending on the nature of the similarity found, some compounds qualify as related and are depicted as vertices of a graph with the corresponding connection. The derived “comparison graph” represents the framework for subsequent comparison of selected molecular properties. “Comparison graph” can also be viewed as depicting a hierarchy of dominance for the compounds and can be drawn with arcs (directed edges), or alternatively as a poset (partially ordered set). Usefulness of such viewing on a collection of structures is illustrated on hexane and heptane isomers and their properties. The results are discussed, particularly with respect to alternative ordering schemes. It was found that the present approach complements and does not duplicate other results, thus offering some novel structural insights.
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  • 56
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    International Journal of Quantum Chemistry 28 (1985), S. 311-314 
    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 maximum entropy procedure (MEP) of Jaynes has been extended to the case involving constraints in complementary spaces. It has been rigorously shown that the sum of information entropies in position and momentum spaces is invariant to uniform scaling of the electron coordinates. A new MEP procedure requires that this sum of entropies must be maximized subject to the known constraints in both spaces. A specific application of this maximization procedure for synthesizing atomic-electron densities in coordinate and momentum spaces has been outlined.
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  • 57
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    International Journal of Quantum Chemistry 28 (1985), S. 315-334 
    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 molecular orbital (CNDO/2) calculations on the key fragments of different dihydrofolate reductase inhibitors. Distance geometry analysis, physicochemical parameter dependent QSAR, and molecular shape analysis raised some questions regarding the basicity of the ring nitrogen (N1) in these inhibitors and the effect of the various substituents on the basicity. We show that the ring nitrogen N1 of methotrexate has a considerably higher tendency to be protonated compared to that of folic acid. However, not all 2,4-diamino inhibitors are equally basic. Even 2-amino-4-hydroxyquinazoline is sufficiently basic to be protonated, but not the 2,4-diamino-5-sulfonyl derivatives. The pyrimidinium ion seems to be highly solvated, since in spite of its high protonation energy it is strongly basic. Triazines were found to be the most basic of all the classes studied.
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  • 58
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    International Journal of Quantum Chemistry 28 (1985), S. 419-419 
    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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  • 59
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    International Journal of Quantum Chemistry 28 (1985), S. 399-409 
    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 studied the stability of guanine-cytosine and non-Watson-Crick pairs in the presence of H-bond interactions with various amino acid side chains, by using ab initio MO method. The external H-bond interactions stabilize or destabilize the base pairs, depending on the type of interacting residues and the site of the interaction. The pattern of the H-bond effect on the base-pair stability is quite different than in the case of adenine-uracil pair previously reported. From the present results, together with the previous results on adenine-uracil pair, we obtain a general rule for the effect of external H-bond interactions on the stability of base pairs. The site-specific effect of the H-bond interactions can be consistently explained by the cooperative interaction between external and base-pair H bonds. We discuss the application of the present results in the following biological processes: One is the protein-induced specific melting of double-stranded DNA, which is involved in transcription process. The present results suggest that H-bond interactions of protein residues at specific site of base pairs can weaken base-pair H bonding, which would assist the opening of double-stranded DNA. The other is the control of mutation in replication process. We suggest that proteins can discriminate non-Watson-Crick pairs against Watson-Crick pairs by H-bond interactions and can either induce or suppress mutation during DNA replication.
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  • 60
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    International Journal of Quantum Chemistry 28 (1985), S. 459-479 
    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 role of electron correlation effects on the bond-length alternation in linear metalliclike systems, as modeled by cyclic polyenes CNHN, N = 2n = 4v + 2, v = 1,2,…, is examined using the coupled cluster approach in the localized Wannier basis formalism. A recently developed approximate coupled pair approach which accounts for connected quadruply excited clusters is employed together with various truncation schemes for the localized doubly-excited cluster components. It is found that for the physical value of the coupling constant, the electron correlation has only a very slight effect on the potential energy curves, yielding almost the same values for both the magnitude of the bond-length alternation and for the stabilization energy relative to the symmetric equidistant structures as the restricted Hartree-Fock theory. This is in contrast to a strongly correlated region where the correlation effects stabilize the undistorted non-alternating structures. Different mechanisms of the bond-length alternation or Peierl's distortion as implied by a simple Hückel Hamiltonian and by the Pariser-Parr-Pople Hamiltonian models are also pointed out.
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  • 61
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    International Journal of Quantum Chemistry 28 (1985) 
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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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  • 62
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    International Journal of Quantum Chemistry 28 (1985), S. 565-571 
    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 INDO/2 version of the average hole potential (AHP) model is analyzed. The model is applied to study the geometric features, molecular inversion barriers, singlet-triplet splittings, etc., of a few small carbonyl molecules (H2CO, HFCO, F2CO) in the 1,3nπ* states with partial as well as complete optimization of all geometric parameters in the excited states. The results are compared with those obtained by a simple hole-potential (HP) model.
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  • 63
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    International Journal of Quantum Chemistry 28 (1985), S. 603-607 
    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 a perturbation theory without wave function is developed which applies to a hydrogen atom perturbed by magnetic and electric fields. A double perturbation expansion for the Stark-Zeeman effect for parallel fields is considered and results for the states obeying |m| = l = n - 1 in the zero field limit are presented. Other problems that can be treated this way are discussed.
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  • 64
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    International Journal of Quantum Chemistry 28 (1985), S. 573-579 
    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 effects of four factors (different side chains, side-chain disorder, conformational change, and ions and water) on the energy band structures of proteins have been investigated with the aid of the CNDO/2 crystal orbital method. The results indicate that these factors are very important. The consequences of these effects on the semiconductive properties of proteins are discussed.
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  • 65
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    International Journal of Quantum Chemistry 28 (1985) 
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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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  • 66
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    International Journal of Quantum Chemistry 28 (1985), S. 687-690 
    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: A quality test for the SCF wave function based on separate examination of the one- and two-electron contributions to the total energy is proposed. The test is applied to 12 different STO basis sets for the ground state of the Ni atom and its predictions compared with those deduced for the minimization of the total energy. The new test allows for a reduction in the cancellation of errors detected in some applications of the standard SCF procedure. Some relations between the quality of the basis set and its size and structure are discussed.
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  • 67
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    International Journal of Quantum Chemistry 28 (1985), S. 723-729 
    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: Explicit expressions for integrals of the form 〈pu|∂/∂ν|s〉 occurring in expression of covalence reduction factors, introduced by Stevens and Tinkham, have been derived for various types of atomic functions. Numerical values of the integral for some common ligands are given. Misconceptions regarding the sign and the magnitude of this integral existing in the literature have been clarified.
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  • 68
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    International Journal of Quantum Chemistry 28 (1985), S. 757-771 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the framework of the additive SIBFA 2 procedure, the intermolecular interaction energy is computed as a sum of five terms: ΔE = EMTP + Erep + Epol + ECT + Edisp. In order to assess the accuracy of the procedure to compute cation-ligand interactions, the interaction of alkali (Na+, K+) and alkaline-earth (Mg2+, Ca2+) cations with two representative ligands H2O and HCOO- has been studied and the results compared with those of ab initio SCF extended basis set computations. The additive procedure reproduces very satisfactorily the results of ab initio computations as concerns the numerical values of the interaction energies and the equilibrium cation-ligand distances, as well as the evolution of the energy components. A detailed study of these components at different distances helps, in particular, to delineate the relative weights of the charge-transfer and polarization contributions within the second-order energy.
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  • 69
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    International Journal of Quantum Chemistry 27 (1985), S. 233-234 
    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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  • 70
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    International Journal of Quantum Chemistry 27 (1985), S. 245-257 
    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: Aiming at developing an approximate method to get good quality valence bond functions for any closed-shell delocalized system, we analyze their SCF functions in terms of weighted bonding schemes, and investigate the general rules relating the weights of ionic structures to those of covalent ones. The butadiene case is treated in details, and the results are generalized to all closed shell singlet conjugated molecules. It is demonstrated that, contrary to what an intuitive generalization of the two-electron-two-center model would predict, each bond is not described as a half-covalent, half-ionic entity, but that the ionic component is significantly preponderant. Some consequences on the behavior of conjugated systems under the influence of an electric field are discussed.
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  • 71
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    International Journal of Quantum Chemistry 27 (1985), S. 293-301 
    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 introduction of local dielectric effects within the SCF theory of continuum solvent effects representation is examined at a semiempirical level. The formalism is developed in the frame of the reaction field theory within the effective charge approximation. The solvation free energies of Li+, Na+, F-, and Cl- ions in water were calculated in order to illustrate the reliability of the proposed model. The extension to molecules and molecular ions was performed including a desolvation corrective term related to the specific neighborhood of each atomic center. The results show a qualitative agreement with experimental data. A comment on the solvatonlike models for incorporating the solvent effect into the Hamiltonian is also given.
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  • 72
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    International Journal of Quantum Chemistry 27 (1985), S. 381-391 
    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 establish a theorem which gives a necessary and sufficient condition for a set of matrix irreps of a finite group to admit real coupling (Clebsch-Gordan) coefficients. The proof is based on the method used by Feit to prove that a full set of coupling coefficients for a finite group determines the group up to isomorphism. A consequence of the theorem is that a finite group with real coupling coefficients is necessarily quasiambivalent. The theorem is used to demonstrate that real coupling coefficients do not exist for the point-group hierarchies T ⊃ D2 and I ⊃ T or for the double-group hierarchies I* ⊃ D3*, I* ⊃ D5*, and O* ⊃ D3*.
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  • 73
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    International Journal of Quantum Chemistry 27 (1985), S. 417-425 
    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 density operator of an n level quantum system is known to be a positive semidefinite, hermitian operator of trace one. In a previous article we have established, through su(n) algebras, a formalism where density operators are built from coherence vectors in a n2 - 1 dimension, real, Euclidean space. The last two conditions are then automatically satisfied. Being positive semidefinite means a restriction to the domain of coherence vectors. In this article we clarify this domain and obtain several equivalent tests to know if a given vector is part of it.
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  • 74
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    International Journal of Quantum Chemistry 27 (1985), S. 461-464 
    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 rotational invariance of the Fock equations is investigated. It is demonstrated that the inclusion of d functions requires additional hybrid integrals which do not occur in the original version of INDDO. Calculations are performed with SINDO1 on binding energies, ionization potentials, and dipole moments to show the differences between the various levels of approximation.
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  • 75
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    International Journal of Quantum Chemistry 27 (1985), S. 501-525 
    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 new set of generators of the operator algebra over the electronic Fock space is introduced. It is shown that with this set of generators the “basis” Lie algebra can be associated and that the operator algebra of the Fock space is the homomorphic image of the corresponding universal enveloping algebra. The algebraic structure revealed is used for deriving the reduction formulas for the elements of the simplest spin tensor operators between the Gelfand states.
    Additional Material: 9 Tab.
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  • 76
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    International Journal of Quantum Chemistry 27 (1985), S. 567-583 
    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: Here we present a detailed study of the theoretical approach to the tautomerization processes considering 2- and 4-oxo-pyrimidine and several of their derivatives. We look into molecular relaxation, suitability of semiempirical methods, and the effect of basis sets size in pseudopotential ab initio calculations. We found that no semiempirical method is suited for studying the relative stability of the tautomers, even ab initio calculations with minimal basis sets. On the other hand MNDO appears to be very useful for molecular relaxation and can be used, as well as Ab initio calculations, for reasonable estimates of relative tautomerization. We also considered the quality of prediction of other parameters, in particular the ionization potentials. We considered the correlation of experimental and theoretical values as a means to adjust the theoretical results to obtain more reliable predictions.
    Additional Material: 3 Ill.
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  • 77
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    International Journal of Quantum Chemistry 27 (1985), S. 585-594 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Recent Xα calculations of bond energies and other related properties of first-row diatomic molecules show very encouraging agreement with experiment. In the worst cases, however, the Xα dissociation energies overestimate the experimental values by almost 2 eV. Therefore, we have examined several refinements of the Xα theory and their effects on molecular bond lengths, bond energies, and vibrational frequencies. Among them, gradient corrections to the Xα exchange energy and also some variations of the local spin-density correlation energy approximation are considered. We find that a local exchange-correlation functional with gradient corrections gives dissociation energies in significantly better agreement with experiment than the Xα approximation.
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  • 78
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    International Journal of Quantum Chemistry 27 (1985), S. 637-637 
    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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  • 79
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    International Journal of Quantum Chemistry 27 (1985), S. 625-635 
    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 comparison of Roothaan-Hartree-Fock methods (both restricted and unrestricted) with density functional ones (LCAO-Xα and cellular MS-Xαβ) is made using as test case the He22 + molecular ion. It is shown the analogy that exists between RHF and symmetry-adapted LCAO-Xα potential energy curves, as well as between UHF and symmetry-unconstrained LCAO-Xα ones. The influence of symmetry adaptation on the overall behavior of the potential energy curve is also discussed. Finally, the difference in the behavior of the LCAO-Xα and cellular MS-Xαβ calculations is explained as an artifact of the space partitioning in the latter technique. It is concluded that LCAO-Xα method is superior to cellular MS-Xαβ because it requires less effort to reach the same results and that the general behavior is similar to UHF, although the former affords a better equilibrium bond distance and a worse energy barrier than the latter.
    Additional Material: 4 Ill.
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  • 80
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    International Journal of Quantum Chemistry 27 (1985), S. 677-689 
    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 energies of the ground states of the mononuclear atomic systems, until now determined merely by approximate methods, turn out to exhibit some almost exact interdependencies. A simple statistical functional of the electronic structure (the “γ representation”) turns out to be decisive for the system energy. In this paper that interdependence is further traced for the N-electron systems in isoelectronic series (with constant N and varying Z). The resulting “combinatorial formula” reproduces the experimental data with the errors at least ten times smaller than those of the conventional Hartree-Fock approximation. The reason why there is such an exact formula for the ground-state energy remains to be clarified. The limiting behavior of our energy formula for large Z exhibits consistency with the Thomas-Fermi and the Z-1perturbation expansion models.
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  • 81
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    International Journal of Quantum Chemistry 27 (1985), S. 731-741 
    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 constant-denominator perturbation formalism is developed employing a basis of circulant orbitals and a projected Møller-Plesset partitioning of the Hamiltonian operator. A formal justification for the classical Unsöld approximation is thereby provided. A calculation of correlation energy in the beryllium atom is carried out, and the results are compared with results obtained by the full configuration interaction method and conventional Møller-Plesset perturbation theory.
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  • 82
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    International Journal of Quantum Chemistry 27 (1985), S. 787-801 
    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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  • 83
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    International Journal of Quantum Chemistry 28 (1985), S. 17-26 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An expression for electron transfer rate has been obtained through the solution of a time wave equation by the variational method by defining the wave function as a linear combination of functions corresponding to electron localization on the donor and on the acceptor. A dependence of electron transfer on temperature, on the electronic and vibrational characteristics of the system has been derived. An activation energy temperature-variation effect has been obtained. It has been proved that many-electron transfers are impossible.
    Additional Material: 1 Ill.
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  • 84
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    International Journal of Quantum Chemistry 28 (1985), S. 61-84 
    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 propagator approximation scheme is presented in the context of an abstract*-algebra approach. The representation theory of such algebras is shown to play a crucial role in the definition of consistent approximations, i.e., approximate propagators based on model time evolutions and states. This procedure places superoperator methods of approximation on a sound Hilbert space footing. A generalization of the Fock vacuum property is introduced which leads to a simplification in the form of the model propagators. Finally a concrete example is considered that fulfills the conditions developed in this article showing that a consistent approximation to the electron propagator results in the Hartree-Fock-Boguliubov equations.
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  • 85
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    International Journal of Quantum Chemistry 28 (1985), S. 135-159 
    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 widely cited definition of quantization in terms of square-integrable wave functions does not apply to continuum wave functions, to such phenomena as metastable states, or many-body resonances. A better philosophical foundation for quantum mechanics separates the probabilistic aspects based on square integrable Hilbert space functions from the dynamical aspects based upon the solutions of Shroedinger's (or Dirac's) equation. A Hilbert space may have a non-Hilbert space basis, which may be described by Stieltjes integrals and a spectrum measure. This viewpoint is expounded by reference to a very detailed analysis of a simple model, through which a precise definition of a Bohr-Feshbach resonance can be given. We propose a definition of a “metastable state,” showing that it is consistent with accepted usage, and that it overcomes a series of objections which have been catalogued by Simon. Its rate of decay is given by the Fourier-Stieltjes transform of the spectral density function; it is moreover the longest-lived initially localized state which can be formed from a small span of energy eigenfunctions near its mean energy.
    Additional Material: 4 Ill.
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  • 86
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    International Journal of Quantum Chemistry 28 (1985), S. 203-211 
    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
    Notes: N molecular orbitals are transformed to K(≦N) molecular orbitals, which are appropriate for an orbital optimization by two-by-two orthogonal rotations among themselves. This transformation is determined by using the second-order structure of the variational energy surface. The optimum K/2 rotation angles are exactly determined. This helps to ensure the reliability of convergence. K/2 two-by-two rotations are repeated among these K transformed orbitals. Then, two-electron molecular integrals are calculated by transformations among only 16 elements and by a permutation among K4/8 elements. Calculational time is considerably reduced compared with that of more usual transformations. Test calculations have been carried out on the ground state of CO. It shows that this procedure brings the calculation to the local region rapidly and reliably.
    Additional Material: 2 Tab.
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  • 87
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    International Journal of Quantum Chemistry 28 (1985), S. 245-267 
    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 method which is well suited for calculating numerically the energies of the bent vibrating and rotating polyatomic molecule is given. By an analytical method using ladder operators the work of calculating the matrix elements of the Watson Hamiltonian is reduced to mere bookkeeping. This results in fast computation and good control of the errors introduced. To demonstrate the practical usefulness of the method, three test calculations on H2O and SO2 are reported and compared with results from the literature. It is intended to distribute the computer program developed to interested workers in the field.
    Additional Material: 7 Ill.
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  • 88
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    International Journal of Quantum Chemistry 28 (1985) 
    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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  • 89
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    International Journal of Quantum Chemistry 27 (1985), S. 803-804 
    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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  • 90
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    International Journal of Quantum Chemistry 28 (1985), S. 27-37 
    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: Ground-state energies of He, Be, and Ne isoelectronic series have been calculated. The Dirac-Hartree-Fock energy values have been corrected by adding Breit, vacuum polarization, self-energy, nuclear mass, and electron correlation corrections. The resulting energies are compared with the experimental values. As a result, an estimate of the correlation-relativistic cross-term energy is obtained. The effect, for large-Z atoms, proves to be quite substantial.
    Additional Material: 2 Ill.
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  • 91
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    International Journal of Quantum Chemistry 28 (1985), S. 103-108 
    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: Wilson, Jankowski, and Paldus have recently applied nondegenerate many-body perturbation theory (MBPT) to simple models, in which the degree of quasidegeneracy could be varied continuously, and concluded that the nondegenerate theory was applicable even near degeneracy. The error in their results changes, however, considerably with geometry, leading to an incorrect potential surface. An extension of their calculations shows convergence even at exact degeneracy (square planar H4). It is shown here that the apparently good convergence is due to the suppression of the large (infinite at exact degeneracy) component of the perturbation energy in low order by the way the Hamiltonian is partitioned. This component will, however, resurface at higher orders, leading to slow convergence or even divergence. The low-order sum of the perturbation series is not very meaningful, depends strongly on details of the zero-order Hamiltonian, and yields, in general, incorrect potential surfaces. Multireference MBPT eliminates these problems.
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  • 92
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    International Journal of Quantum Chemistry 28 (1985), S. 163-180 
    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: Extensive ab initio molecular-orbital calculations were carried out on trifluoromethylamine (TFM) to elucidate changes in geometry and electronic structure upon fluorination. The calculations show that the decomposition of CF3NH2 is slightly endoenergetic, and the heats of atomization of CF3NH2 and CH3NH2 show decreased stability of the species upon fluorination. Characteristic of CF3NH2 is a highly polar, strong, short CN bond. More limited calculations were carried out on CF3OH and CH3OH, and the electronic structure of CF3OH is found to be generally similar to that of CF3NH2. The reduced basicity of the fluorinated amine cannot be ascribed to the inductive effect; the enhanced acidity of the fluorinated alcohol reflects the weakening of the OH bond. No evidence leads to a confirmation of the existence of nitrogen-fluorine hyperconjugation in the fluorinated amine.
    Additional Material: 4 Ill.
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  • 93
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    International Journal of Quantum Chemistry 28 (1985), S. 213-232 
    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 formalism developed in the first two papers of this series is applied to the investigation of a new weak-field model. This crystal-field model lies on the use of a symmetry-adapted weak-field basis and an effective Hamiltonian involving in a symmetrical way both spin- and orbit-dependent contributions. Some general properties of this Hamiltonian are studied and complete calculation of its matrix elements is conducted in a symmetry-adapted weak-field basis in the case of an arbitrary configuration nlN in any symmetry. The case of a configuration ndN in octahedral symmetry is fully explored. In this case, the proposed weak-field model is restricted to a 12-parameter model which accounts for isotropic and anisotropic Coulomb interactions, isotropic and anisotropic spin-orbit interactions, and crystal-field interactions. A comparison between this 12-parameter weak-field model and the 14-parameter strong-field model is established. Equivalence between the latter two models requires two constraint relations to be satisfied for some strong-field parameters. These two relations are examined with various viewpoints.
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  • 94
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    International Journal of Quantum Chemistry 28 (1985), S. 287-295 
    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 potential energy of a homonuclear X4 molecule is an invariant of the atom permutation group S4 acting on the internal coordinates of X4. It is shown by means of invariant theory that six algebraically independent invariants and five additional invariants are required to express the general invariant function for this group. Explicit expressions for these 11 invariants are given.
    Additional Material: 1 Ill.
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  • 95
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    International Journal of Quantum Chemistry 28 (1985), S. 349-373 
    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: General formulas have been derived for molecular integrals arising in the use of the identity derived by Harriman for describing the Fermi-contact interaction in a molecule. Computational aspects are discussed and numerical examples are shown for several sets of the usual Cartesian Gaussian-type orbitals.
    Additional Material: 13 Tab.
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  • 96
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    International Journal of Quantum Chemistry 28 (1985), S. 335-348 
    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 unitary group reformulation of electron propagator theory is used to derive the second-order and 2p - h Tamm-Dancoff self-energy approximations for open-shell applications. A highest weight representation of the reference state is chosen in order to facilitate matrix element evaluation, but two special cases precluded by this choice are also discussed. Detailed numerical calculations are described for the lithium atom, oxygen molecule, and the amidogen radical.
    Additional Material: 3 Ill.
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  • 97
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    International Journal of Quantum Chemistry 28 (1985) 
    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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  • 98
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    International Journal of Quantum Chemistry 28 (1985), S. 429-449 
    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 detailed appraisal of Gaussian-type orbital (GTO) and Slater-type orbital (STO) expansions of 3d orbitals is carried out for the 2S state of copper - a case that should be maximally unfavorable for STOs. The appraisal is based on a wide variety of both position and momentum space properties and utilizes an information theoretic quality assessment technique. It is found that GTO expansions are not as useful as STO expansions for the prediction of 〈p8〉, 〈p7〉, and 〈r-6〉 because these properties probe the functional deficiencies of GTOs at small r and large p. On the other hand, GTO expansions can predict accurate values of large r properties like 〈r8〉 despite the fact that their position space asymptotic decay is too fast. Unlike the case of s orbitals in helium, there does not seem to be any consistent ordering between accuracy in position space and accuracy in momentum space. The quality measures are found to be very useful for pinpointing the deficiencies of various expansions. This information enables us to construct easily a new GTO and a new STO expansion that are more accurate than any of the others in the literature. It is suggested that one STO is worth no more than two GTOs in the case of d orbitals.
    Additional Material: 4 Ill.
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  • 99
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    International Journal of Quantum Chemistry 28 (1985), S. 535-551 
    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 general method is presented to find in a least-squares sense a set of orthogonal eigenfunctions and their eigenvalues from local energy and numerical integration methods or by any other dissymmetric approach to solve the eigenvalue problem of a Hermitian operator. By this method a generalization of the minimum variance method to more than one eigenfunction is obtained, which is a variant of Scott's method. Also a new method is derived - called the minimum-overlap method - that is a least-squares numerical version of the standard Rayleigh-Ritz method. Test calculations on the atoms Be and Tm and the molecules H2 and CO have been performed with both numerical Hartree-Fock and Hartree-Fock-Slater methods. The least-squares solutions are an improvement over other methods in the case of accurate basis sets. Numerical Hartree-Fock calculations of moderate accuracy are found to be considerably faster than the analytic method.
    Additional Material: 6 Tab.
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  • 100
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    International Journal of Quantum Chemistry 28 (1985), S. 609-630 
    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: Closed formulas are given for Hamiltonian matrix elements between spin-bonded functions in a holeparticle formalism. The derivation is based on Wick's theorem and the use of Jucys diagrams. The final formulas are only slightly more complicated than those for bonded functions in a particle formalism.
    Additional Material: 10 Ill.
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