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  • 1970-1974  (81)
  • 1965-1969
  • 1920-1924
  • 1970  (81)
  • Computational Chemistry and Molecular Modeling  (64)
  • Electron Microscopy
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Years
  • 1970-1974  (81)
  • 1965-1969
  • 1920-1924
Year
Keywords
  • 1
    Electronic Resource
    Electronic Resource
    Secretory ependymoma of the filum terminale (1970)
    Springer
    Acta neuropathologica 15 (1970), S. 240-250 
    Details
    ISSN: 1432-0533
    Keywords: Ependymoma ; Electron Microscopy ; Secretory Granules ; Histochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Ein unikales Ependymom des Filum terminale mit intracytoplas-matischen Sekretgranula wurde licht- und elektronenmikroskopisch nachgewiesen. Auffallende strukturelle und histochemische Änlichkeiten bestehen zwischen den Sekretionsprodukten des Tumors und denen im sekretorischen System des Endabschnittes des Rückenmarks bei Fischen. Die Funktion und der Wirkungsort des Sekretionsproduktes sind unbekannt.
    Notes: Summary An unique ependymoma of the filum terminale with intracytoplasmic secretory granules has been identified by light and electron microscopy. A striking structural and histochemical similarity exists between the tumor secretory product and that found in the secretory system present in the terminal portion of the spinal cord of the fish. The function and site of action of the secretory product is unknown.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00686770
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  • 2
    Electronic Resource
    Electronic Resource
    The ultrastructure of ring fibres in dystrophic muscle (1970)
    Springer
    Acta neuropathologica 16 (1970), S. 161-172 
    Details
    ISSN: 1432-0533
    Keywords: Muscular Dystrophy ; Quadriceps Muscle ; Ring Fibres ; Electron Microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Eine Biopsie des M. vastus lateralis bei einem 49 jährigen Mann mit langsam progressiver Myopathie mit isoliertem Befall der Mm. quadriceps wurde untersucht. Es fanden sich zahlreiche atrophische Fasern und Ringbinden. Die atrophischen Fasern zeigten Zunahme an Glykogen und Mitochondrien sowie Verlust der Myofibrillen als geringere Läsionen sowie Fragmentierung und grobe Desorganisation der Myofilamente in den stärker betroffenen Fasern. Ausstülpungen der Basalmembran ragten aus ihrer Oberfläche vor. Phagocyten traten in wenigen degenerierten Fasern und in den Basalmembranschläuchen auf. Alle untersuchten Ringbinden hatten einen intakten Längskern mit einem eng anliegenden zirkulären Band von Myofibrillen. Schwere Veränderungen, wie sie in den atrophischen Fasern vorlagen, waren in den Ringbinden nicht anzutreffen. Die degenerativen Veränderungen beschränkten sich auf die umgebenden Myofibrillen, die Verlust der Myofilamente verschiedenen Grades sowie Anhäufungen von Glykogen und Mitochondrien aufwiesen. Die Verff. sind der Meinung, daß die Ringbinden originäre Strukturen und keine Artefakte durch Fixation oder bioptische Eingriffe darstellen.
    Notes: Summary A biopsy was taken from the vastus lateralis of a man of 49 years with slowly progressive myopathy largely confined to the quadriceps muscles. Both atrophic fibres and ring fibres were numerous. The atrophic fibres showed increase in glycogen and mitochondria and loss of myofilaments as the lesser changes, with fragmentation and gross disorganisation of myofilaments in the more severely affected fibres. Folds of basement membrane projected from their surfaces. Phagocytes occurred in a few degenerate fibres and in basement membrane tubes. All the ring fibres examined had an intact longitudinal core with a closely applied encircling band of myofibrils. Severe changes of the type found in the atrophic fibres were not seen in the ring fibres. Degenerative changes were confined to the circumferential myofibrils, which presented loss of myofilaments of varying degree and aggregations of glycogen and mitochondria. We believe that ring fibres are genuine structures and are not artefacts produced either by fixation or by the biopsy procedure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00687671
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  • 3
    Electronic Resource
    Electronic Resource
    The examination of isolated nerve fibres by light and electron microscopy, with observations on demyelination proximal to neuromas (1970)
    Springer
    Acta neuropathologica 16 (1970), S. 177-186 
    Details
    ISSN: 1432-0533
    Keywords: Isolated Nerve Fibres ; Electron Microscopy ; Demyelination
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Es wird eine Technik zur Isolierung peripherer Nervenfasern durch Auffasern und nachfolgende licht-undd elektronenmikroskopische Untersuchung beschrieben. Diese Technik wurde zum Studium ungewöhnlich geschwollener Fasern angewandt, die proximal der Läsion bei durchschnittenen Nerven von Ratten beobachtet wurden. Diese Fasern wurden als das Ergebnis der Demyelinisation bereits remyelinisierter Segmente dargestellt.
    Notes: Summary A technique is described for isolating peripheral nerve fibres by teasing and subsequently examining them by light and electron microscopy. The technique was applied to the study of unusual swollen fibres observed central to the lesion in transected nerves in rats. These were shown to be the result of the demyelination of already remyelinated segments of the fibre.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00687357
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  • 4
    Electronic Resource
    Electronic Resource
    Zur Feinstruktur der experimentell-allergischen Neuritis beim Kaninchen (1970)
    Springer
    Acta neuropathologica 14 (1970), S. 261-283 
    Details
    ISSN: 1432-0533
    Keywords: Allergic Neuritis ; Electron Microscopy ; Mononuclear Cells ; Demyelination ; Remyelination
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Kaninchen mit einer experimentell-allergischen Neuritis (EAN) wurden 8 Tage bis 4 Monate nach der Injektion einer Emulsion aus heterologem Nervengewebe mit Freundschem Adjuvans phasenkontrast- und elektronenmikroskopisch untersucht. Im akuten Stadium der Demyelinisation ist eine Beteiligung von mononucleären Infiltratzellen am Vorgang der Entmarkung peripherer Nervenfasern in der gleichen Weise nachweisbar, wie es Lampert (1969) bei der EAN von Ratten dargestellt hat. Da die Markscheidenschäden jedoch nicht immer in unmittelbarem Kontakt mit den Infiltratzellen auftreten, sind humorale Faktoren, die möglicherweise von den Infiltratzellen ausgeschieden werden, als Ursache der Markscheidenschäden nicht mit Sicherheit auszuschließen. Der weitere Abbau der geschädigten Markscheiden findet dann sowohl in den zu Makrophagen transformierten Infiltratzellen als auch in den proliferierenden Schwann-Zellen statt. Ausnahmsweise dominieren unter den Infiltratzellen auch bei der einfachen experimentell-allergischen Neuritis neutrophile Leukocyteninfiltrate; sie kommen in Zusammenhang mit anderen Zeichen einer schweren Störung der Gefäßnervenschranke wie Erythrodiapedesen und Fibrinexsudaten im fortgeschrittenen Stadium der Gewebsschädigung vor. Auf Axonläsionen und die im Ausheilungsstadium der EAN vorkommenden Zwiebelschalenformationen sowie die wiederholt beobachteten Gruppen regenerierter, von einer gemeinsamen Basalmembran gebündelter Nervenfasern wird kurz hingewiesen.
    Notes: Summary Rabbits with experimental allergic neuritis (EAN), induced by intradermally injected emulsified heterologous antigen together with Freund's adjuvant, were investigated by phase and electron microscopy 8 days to 4 months after the injection. Early lesions of the myelin sheaths in EAN can be demonstrated to occur in close contact with infiltrated mononuclear cells as has been reported by Lampert (1969) in rats. Yet since myelin lesions are not always restricted to areas of immediate contact with infiltrated mononuclear cells, it cannot be excluded that humoral factors, possibly excreted by the infiltrated cells, may initiate the myelin lesions. Further breakdown of myelin sheaths takes place in proliferating Schwann cells as well as in infiltrated mononuclear cells. Occasionally, neutrophilic leucocytes predominate among the cellular infiltrates. They occur together with erythrodiapedesis, and fibrinous exsudates in areas of severance of the blood-nerve barrier. Axonal lesions, and during remyelination, “onion bulb” formation were also seen as a sequence of the demyelinating lesions. Also, bundles of small regenerated nerve fibers enclosed by a single basement membrane were repeatedly observed in areas with remyelinated nerve fibers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00685783
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  • 5
    Electronic Resource
    Electronic Resource
    Electron microscopic study on a case of idiocy: Astrocytes and mental deficiency (1970)
    Springer
    Acta neuropathologica 16 (1970), S. 25-34 
    Details
    ISSN: 1432-0533
    Keywords: Mental Deficiency ; Astrocytes ; Electron Microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung In einem Fall von Schwachsinn ohne starke somatische und neurologische Symptome wurde eine Biopsie der Frontalwindung vorgenommen und das Material elektronenmikroskopisch untersucht: Bei Fehlen eines cerebralen Abbauprozesses fanden sich Einschlußkörperchen im Cytoplasma der Astrocyten und eine abnorme Zunahme der Lipofuscingranula im Cytoplasma der Nevenzellen. Diese Einschlußkörperchen erwiesen sich aus geschädigtem ergastoplasmischen Reticulum und RNP-Körperchen bestehend. Aus diesen Befunden wurde geschlossen, daß die physiologische Funktion der Astrocyten infolge einer Störung des Protein-Metabolismus in den Astrocyten beeinträchtigt war; außerdem war die Funktion der Nervenzellen durch die Zunhme der Lipofuscingranula sekundär gestört. Es scheint, daß die Veränderungen eng mit dem Schwachsinn zusammenhingen und daß die intellektuellen Funktionen teilweise von der Funktion der Gliazellen abhängen.
    Notes: Summary A biopsy of a frontal gyrus from a case of idiocy, without gross bodily symptoms or neurological signs, was examined by electron microscopy. The results of this examination were as follows: there was no destructive process in the cerebral tissue but inclusions were seen in the cytoplasm of the astrocytes and there was an abnormal increase in lipofuscin granules, in the cytoplasm of the nerve cells. The inclusions consisted of damaged endoplasmic reticulum and RNP granules. From these findings, it was considered that the physiological function of the astrocytes was disturbed, as the result of a disturbance in protein metabolism and that the function of the nerve cells was also disturbed, with an increase in lipofuscin granules. These changes seem to be intimately concerned with mental deficiency and part of intellectual function seems to depend on the functions of the glia cells.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00686960
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  • 6
    Electronic Resource
    Electronic Resource
    Electron microscopic observations of sural nerve in familial opticoacoustic nerve degeneration with polyneuropathy (1970)
    Springer
    Acta neuropathologica 15 (1970), S. 114-127 
    Details
    ISSN: 1432-0533
    Keywords: Opticoacoustic Nerve Degeneration ; Polyneuropathy ; Hypertrophic Changes ; Nerve Biopsy ; Electron Microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Es werden die elektronenmikroskopische Befunde der Nervenbiopsie eines Patienten mit familiärer optikoakustischer Nervendegeneration und Polyneuropathie mitgeteilt. Diese Krankheit, die noch nicht klinisch abgerenzt ist, ähnelt der Charcot-Marie-Tooth-Krankheit wie auch der Refsumschen Krankheit. Eine hypertrophische Neuropathie mit Zwiebelschalenstrukturen wurde festgestellt. Die Zwiebelschalenstruktur erscheint oft bedingt durch eine abnorme Verlängerung der Schwann-Zellbasalmembran, die manchmal den Zwiebelschalenkern ringförmig einwickelt. Es wurden auch Degeneration der Markscheide und des Achsencylinders, unbedeutende Remyelinisierungsvorgänge und unspezifische Lipoid-Ablagerungen im Cytoplasma der Schwann-Zellen beobachtet. Abnorme Einschlüsse in den Schwann-Zellen, pathologische Ablagerungen im Endoneurium wie auch andere spezifische Befunde wurden nicht festgestellt. Die Befunde wurden als Frühveränderungen einer chronischen Neuropathie interpretiert.
    Notes: Summary Electron microscopic data are presented on a sural nerve biopsy from a patient with familial opticoacoustic nerve degeneration with polyneuropathy. This disease is not yet defined clinically, but is similar to Charcot-Marie-Tooth disease and Refsum's disease. Examination showed a hypertrophic neuropathy with onion-bulb formations. There was often abnormal elongation or an occasional circle of the basement membrane of a Schwann cell around the core of the onion-bulb. Degeneration of the myelin sheath and the axon, very rare remyelinative changes, and non-specific lipid deposits in the Schwann cell cytoplasm were observed. Unusual inclusions in the Schwann cells or accumulations in the endoneurium were not observed. Specific findings were not found in this study. These findings were considered to be those of the early changes of a chronic neuropathy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00685265
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  • 7
    Electronic Resource
    Electronic Resource
    An unusual structure in Kuru brain (1970)
    Springer
    Acta neuropathologica 15 (1970), S. 288-292 
    Details
    ISSN: 1432-0533
    Keywords: Electron Microscopy ; Kuru ; Inclusion ; Cytoplasmic
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung In Fällen von Kuru wurden im Cytoplasma von ansonst normalen Purkinjezellen Strukturen mit strahlendichten Balkenmustern gefunden. Solche sind auch in geringerer Zahl im Axoplasma von Nervenfasern sowohl im menschlichen wie auch im Schimpansenmaterial vorhanden. Sie weisen eine zarte Punktstruktur auf sind und eng mit intracellulären Membranprofilen verbunden.
    Notes: Summary Within the cytoplasm of otherwise normal Purkinje cells barred structures have been found in cases of Kuru. They are also present in small numbers in axoplasm of nerver fibres, both in human and chimpanzee material. They present a discrete punctate structure and are closely associated with intracellular membranous profiles.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00686775
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  • 8
    Electronic Resource
    Electronic Resource
    La dystrophie neuroaxonale infantile ou maladie de Seitelberger (1970)
    Springer
    Acta neuropathologica 15 (1970), S. 327-350 
    Details
    ISSN: 1432-0533
    Keywords: Neuroaxonal Dystrophy Infantile ; Electron Microscopy ; Spheroids ; Smooth Endoplasmic Reticulum ; Mitochondria ; Seitelberger's Disease
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Résumé Les auteurs rapportent 2 cas de DNAI.Le tableau clinique, d'évolution mortelle en 2 ans, associe un arrêt du développement psycho-moteur, des signes pyramidaux et extrapyramidaux, un nystagmus pendulaire avec atrophie optique. L'étude en microscopie optique définit:—les aspects morphologiques, la nature glycolipoprotéique et la répartition topographique des sphéroïdes, électivement disposés dans les structures médullaires, bulbo-protubérantielles et cérébelleuses, phylogénétiquement les plus anciennes, —l'atrophie du cortex cérébelleux, —la surcharge soudanophile avec état dysmyélinique du pallidum, —la dégénérescence des voies afférentes et efférentes des fibres longues de la moelle, du tronc cérébral et des voies optiques.L'étude en microscopie électronique précise la structure des sphéroïdes composés d'amas membrano-tubulaires et cisternaux, des corps denses amorphes ou lamellés, multigranuleux, pseudo-cristallins ou multivésiculaires et de mitochondries pathologiques. La formation de ce matériel est liée à l'hyperplasie du réticulum endoplasmique lisse et à l'accumulation de mitochondries anormales dans les péricaryons neuronaux, les prolongements dendro-axonaux, les culs de sacs synaptiques. Les auteurs rapprochent leurs constatations de faits semblables observés en pathologie humaine et expérimentale.
    Notes: Summary Two cases of INAD are reported. Clinical features with fatal issue within 2 years, are characterized by psychomotor retardation, pyramidal and extrapyramidal signs, pendular nystagmus with bilateral atrophia of optic discs.Light microscopy shows:—the morphology of spheroids, their glycolipoproteid component and their elective distribution in medulla, brain-stem and cerebellum, phylogenetically the oldest parts of the CNS—a cerebellar cortical atrophia—sudanophilic fatty deposits associated to status dysmyelinatus of pallidum—a degeneration of pyramidal, spinocerebellar tracts and optic pathways.Electron microscopy in the two cortical biopsies allows to specify the internal structure of spheroids made of membrano-tubular and interconnected aggregates, amorphous and lamellar electron-dense bodies, multigranular bodies, cristalline-like inclusions, multivesicular bodies and involved mitochondria. That complex material represents an overproduction of smooth endoplasmic reticulum and abnormal mitochondria located in neuronal perikarya, axons, dendrites and enlarged synaptic bulbs. These pathological findings are compared to those already described in human and experimental cases.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00684731
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  • 9
    Electronic Resource
    Electronic Resource
    The ultrastructure of medulloblastomas (1970)
    Springer
    Acta neuropathologica 16 (1970), S. 271-284 
    Details
    ISSN: 1432-0533
    Keywords: Medulloblastoma ; Electron Microscopy ; Arachnoid Sarcoma ; Lymphocyte-Like Cells ; Dark Cells ; Histogenesis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung 9 Medulloblastome wurden elektronenmikroskopisch untersucht. Sie zeigten eine relativ einheitliche histologische und cytologische Struktur. Die Tumorzellen haben eine wechselnde Form, wenig Organellen und in der Regel zahlreiche cytoplasmatische Fortsätze. In Gewebspartikeln, die nach der vorherigen lichtmikroskopischen Untersuchung aus dem Tumorzentrum stammten, wurden keine Zellen mit glialer oder neuronaler Differenzierung beobachtet. Nur in den am Tumorrand gelegenen Infiltrationszonen, wo die Tumorgrenze nicht mehr sicher zu bestimmen war, fanden sich gliale oder neuronale Zellelemente. — Das Medulloblastom hat die wesentlichen morphologischen Kriterien der kleinzelligen Sarkome und des embryonalen Gewebes. Deren gemeinsames Charakteristicum, daß sie nämlich keine speziellen Differenzierungen besitzen, ist auch eine spezifische Eigenschaft des Medulloblastoms.
    Notes: Summary 9 medulloblastomas were investigated by electron microscopy. They all showed a rather unique histological and cytological structure. The cells were differently shaped, had in general many cytoplasmic processes and only few organells. Special differentiations which would have made tumour elements look like glial or neural cells were not observed when the tissue samples under investigation were carefully selected by light microscopical examination. Glial or neural elements were found only in infiltration zones where no clear distinction between pre-existing cerebellar and tumourous tissues could be made by conventional histological investigation. Medulloblastomas have essentially the same appearance as parvicellular sarcomas or embryonic tissues. Their common characteristic, viz. that they usually show no special differentiation, is also the most specific quality of medulloblastomas.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00686892
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  • 10
    Electronic Resource
    Electronic Resource
    Infantile neuroaxonal dystrophy: Cortical axonic and presynaptic changes (1970)
    Springer
    Acta neuropathologica 16 (1970), S. 342-352 
    Details
    ISSN: 1432-0533
    Keywords: Neuroaxonal Dystrophy, Infantile ; Cortical Biopsy ; Spheroid-Like Axons ; Electron Microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Ein 21/2 Jahre altes arabisches Mädchen (Eltern Cousins 2. Grades) bot seit dem 1. Lebensjahr progressive psychomotorische Retardierung. Eine Hirnrindenbiopsie ergab normale lichtoptische Verhältnisse, während elektronenoptisch reichlich schollenartige Axonauftreibungen gefunden wurden. Ihr Inhalt setzte sich aus vesico-tubulärem Material oder aus dicht gepacktem filamentösen Material zusammen. Synapsen waren zwischen den Sphäroiden und anderen neuronalen Somata sowie Dendriten nachweisbar. In den Mitochondrien und Sphäroiden fanden sich kristalline Strukturen. Es wird vermutet, daß die “neuroaxonale Dystrophie” durch Rindenbiopsie diagnostiziert werden kann.
    Notes: Summary A 21/2 year old girl who, since the age of 1 year presented, a progressive psychomotor retardation. A cortical biopsy appeared normal by light microscopy, but by electron microscopy an abundance of dilated spheroid-like axons were found. They contained either vesiculo-tubular material or densly packed filamentous material. Synapses were demonstrated between the spheroids and other neuronal bodies or dendrites. Crystalline like material was observed within mitochondria and the spheroids. It is suggested that Neuroaxonal dystrophy may be diagnosed by cortical brain biopsy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00686897
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  • 11
    Electronic Resource
    Electronic Resource
    Polygonal crystalline structures in human ependymoma cells (1970)
    Springer
    Acta neuropathologica 15 (1970), S. 359-362 
    Details
    ISSN: 1432-0533
    Keywords: Ependymoma ; Polygonal Crystalline Structures ; Electron Microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Polygonale kristalline Strukturen fanden sich in Lysosomen der Zellen eines menschlichen Ependymoms. Die von der granulären Matrix der Lysosomen gut abgegrenzten Strukturen waren aus regelrecht in Abständen von 150–160 Å angeordneten Formationen aufgebaut, in denen dichte und weniger dichte Schichten abwechselten. Diese waren in einer der drei Achsen angeordnet und bildeten rechteckige, tetragonale oder hexagonale Gebilde.
    Notes: Summary Polygonal crystalline structures were found in the lysosomes of human ependymoma cells, well demarcated from the granular matrix of the lysosomes. They were composed of a regular spacing at an interval of 150–160 Å of alternating dense and less dense layers, orientated along one to three axes and forming rectilinear, tetragonal, or hexagonal arrays.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00684733
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  • 12
    Electronic Resource
    Electronic Resource
    The fine structure of plaques fibromyéliniques in ulegyria and in status marmoratus (1970)
    Springer
    Acta neuropathologica 14 (1970), S. 304-311 
    Details
    ISSN: 1432-0533
    Keywords: Electron Microscopy ; Plaques Fibromyéliniques ; Ulegyria and Status Marmoratus ; Myelinated Astrocyte-like Processes ; Hypermyelinization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Résumé Le cas d'un garçon âgé de 12 ans avec antécédant traumatique périnatal et porencéphalie encéphaloclastique est rapporté. L'étude au microscope électronique de zônes d'ulégyrie et d'état marbré montrent que les plaques fibromyéliniques présentes dans ces régions sont essentiellement constituées de prolongements fibrillaires d'origine probablement astrocytaire, entourés de lamelles myéliniques. L'hypermyélinisation de certains de ces prolongements est également présente. Ces observations plaident en faveur d'une activité régénératrice excessive de la part des cellules gliales myélinoformatrices.
    Notes: Summary A 12 year old boy with a history of perinatal injury resulting in encephaloclastic porencephaly is described. Electron microscopic examination of the plaques fibromyéliniques in areas of ulegyria and status marmoratus revealed that they mainly consist of fibrillated processes, apparently of astrocytic origin, surrounded by myelin lamellae. Hypermyelinization of some of these processes was also present. These observations suggest excessive regenerative activity on the part of myelin-forming glial cells.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00685786
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  • 13
    Electronic Resource
    Electronic Resource
    Experimental organic mercury poisoning — Pathological changes in peripheral nerves (1970)
    Springer
    Acta neuropathologica 15 (1970), S. 45-55 
    Details
    ISSN: 1432-0533
    Keywords: Organic Mercury Compound ; Peripheral Nerve ; Minamata Disease ; Electron Microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Organische Quecksilberverbindungen schädigen im Nervensystem zunächst die peripheren Nerven. Dabei werden die sensiblen Fasern bevorzugt betroffen: es kommt zur Proliferation und Degeneration der Schwannschen Zellen sowie zu starken Veränderungen an Markscheiden und Axonen. Vermehrte Schwannsche Zellen und Makrophagen bewirken die Beseitigung und Verdauung degenerierter Markscheiden und Axone. Die Veränderungen an markhaltigen Nervenfasern beginnen hauptsächlich am Ranvierschen Schnürring. Organisches Quecksilber schädigt in einer bestimmten Dosierung ausschließlich die peripheren Nerven. Diese Befunde lassen vermuten, daß bei Patienten mit organischen Quecksilbervergiftungen mitunter nur Symptome von Schäden an sensiblen Nerven auftreten können.
    Notes: Summary Organic mercury firstly affects peripheral nerves all over the nervous system. In peripheral nerves, pathological changes are selectively observed in sensory nerve fibres and are as follows: Swelling and degeneration of Schwann cells, noticeable changes in both myelin sheaths and axons. Proliferating cells such as Schwann cells and macrophages may be acting the role of removal and digestion of degenerated myelin and axon. The pathological changes in myelinated fibres tend to begin at the nodes of Ranvier. With the quantity of organic mercury which was administered, only peripheral nerves were injured. From this point of view, we speculate that, of the neurological signs, only sensory disturbance might be found in some of the patients poisoned by organic mercury.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00690688
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  • 14
    Electronic Resource
    Electronic Resource
    Ultrastructural study of a nerve and muscle biopsy from a case of “subacute myelo-optico-neuropathy” (1970)
    Springer
    Acta neuropathologica 16 (1970), S. 17-24 
    Details
    ISSN: 1432-0533
    Keywords: Subacute Myelo-Optico-Neuropathy ; Peripheral Nerve ; Muscle ; Electron Microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Von einem Patienten mit peripherer Nervenlähmung, die einer schweren Diarrhoe folgte, wurden Biopsien vom N. suralis und vom M. quadriceps femoris elektronenmikroskopisch untersucht. Die Markscheiden der peripheren Nervenfasern waren geschwollen und in Degeneration begriffen. Die Axone der markhaltigen Nervenfasern zeigten beginnende Degeneration; auch an den Schwannschen Zellen wurde Degeneration beobachtet. Bemerkenswerte Befunde am Muskel waren Unregelmäßigkeiten des Z-Bandes und Verschwinden der dicken Fasern. In allen Teilen der Muskel waren die Glykogengranula beträchtlich vermehrt. Diese Befunde zeigen, daß im vorliegenden Fall nicht nur die peripheren Nerven, sondern auch die Muskeln geschädigt worden waren. Die Muskelveränderungen stellen einen neuen Befund bei subakuter myelo-optischer Neuropathie dar.
    Notes: Summary N. suralis and M. quadriceps femoralis, taken from a patient with peripheral nerve paralysis following severe diarrhoea, were examined by electron microscopy. In the nerve fibres myelin sheaths were swollen and degenerated: axons in myelinated fibres also were degenerated. Degeneration was also observed in Schwann cells. In muscle the noteworthy findings were focal irregularity of Z-bands and disappearance of thick filaments. In all parts of the muscle, glycogen granules were remarkably increased in number. These findings reveal that in the present case there was damage not only to peripheral nerve but also to muscle. The changes in the muscle are a new observation in subacute myelooptico-neuropathy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00686959
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  • 15
    Electronic Resource
    Electronic Resource
    Ultrastructure of sural nerve in a case of arsenical neuropathy (1970)
    Springer
    Acta neuropathologica 16 (1970), S. 233-242 
    Details
    ISSN: 1432-0533
    Keywords: Electron Microscopy ; Sural Nerve ; Arsenical neuropathy ; Wallerian Degeneration ; Onion Bulb
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Es werden die elektronenmikroskopischen Beobachtungen und Zupf-befunde an der Nervenbiopsie eines Patienten mit Arsenneuropathie mitgeteilt. Die Zupf-methode und die mit Toluidinblau gefärbte Epon-präparate zeigten eine Verminderung der markhaltigen Achsencylinder und Veränderungen nach Art der Wallerschen Degeneration. Elektronenmikroskopische Befunde zeigten Markscheidenzerstörungen mit Achsencylinder-degeneration und Verlust bemarkter Axone sowie häufige degenerative Veränderungen im Cytoplasma der Schwann-Zellen. Keine Hinweise auf segmentale Demyelinisation, aber seltene zwiebelschalenähnliche Strukturen mit Schwann-Zellproliferation wurden beobachtet. Außerhalb der zwiebelschalenähnlichen Strukturen war keine wesentliche Verbreitung der Basalmembran und Vermehrung von Kollagenfasern sowie keine Phagocytose vorhanden. Diese Befunde werden im wesentlichen als Folge der Wallerschen Degeneration betrachtet. Es werden einige Betrachtungen über die ungewöhnlichen zwiebelschalenähnlichen Strukturen angestellt.
    Notes: Summary Examination of electron microscopical and teased preparations of a biopsied sural nerve from a patient with arsenical neuropathy is reported. Teased preparations and toluidine blue stained epon sections showed a decrease in the number of myelinated fibres and Wallerian degeneration. Electron microscopy revealed destruction of myelin sheaths, further disintegration associated with degeneration or disappearance of myelinated axons and numerous degenerative changes in the Schwann cell cytoplasm. There was no evidence of segmental demyelination. Occasional onion-bulb-like structures, however, associated with proliferation of Schwann cells, were observed. Obvious elongation of the basement membrane, except in an onion-bulb-like structure, or collagen fibril proliferation or evidence of phagocytosis was not found. These findings are considered to correspond mainly with Wallerian degeneration. Some consideration as given to the unusual onion-bulb-like structures.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00687363
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  • 16
    Electronic Resource
    Electronic Resource
    The differentiation of two types of intrafusal fibres in rabbit muscle spindles (1970)
    Springer
    Pflügers Archiv 317 (1970), S. 187-197 
    Details
    ISSN: 1432-2013
    Keywords: Muscle Spindles ; Intrafusal Muscle Fibres ; Electron Microscopy ; Rabbit ; Muskelspindel ; Intrafusalen Muskelfasern ; Elektronenmikroskopie ; Kaninchen
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary 1. The ultrastructure of muscle spindles in deep lumbrical muscles of adult rabbit has been investigated. Contrary to findings obtained by previous authors at the light microscope, indicating morphologic uniformity of intrafusal fibre type in rabbit spindles, two populations of intrafusal muscle fibres have been detected. 2. The first type of fibres is made by myofibrils which have a thick Z line and lack a distinct M line. These fibres are also characterized by the apparent fusion of fibrillar fields due to the paucity of the sarcoplasm, which contains very little glycogen. The mitochondria are scattered and of small size. The sarcoplasmic reticulum is poorly developed and the triads are quite rare. These fibres resemble the nuclear bag fibres of cat muscle spindles. 3. The second type of fibres is made by myofibrils which have a thin Z line and a prominent M line. There is a great separation of the fibrillar fields as a result of abundant sarcoplasm which contains large accumulation of glycogen and ribosomes. The mitochondria are densely distributed and of large size. The sarcoplasmic reticulum is well developed and the triads are rather numerous. These fibres resemble the nuclear chain fibres of cat muscle spindles. 4. The demonstration of two types of intrafusal muscle fibres in rabbit spindles may account for the duality of physiological responses obtained from these receptor organs in this animal species.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00586503
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  • 17
    Electronic Resource
    Electronic Resource
    The morphology of the toad urinary bladder: A stereoscopic and transmission electron microscopical study (1970)
    Springer
    Cell & tissue research 109 (1970), S. 297-305 
    Details
    ISSN: 1432-0878
    Keywords: Bladder ; Bufo marinus ; Transport ; Electron Microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The appearance of the mucosal cell layer of the isolated urinary bladder of the toadBufo marinus, has been examined using stereoscopic and conventional transmission electron microscopy. Three cell types can be identified in surface view, these are granular cells, mitochondriarich cells and goblet cells. Cell boundaries between granular cells are clearly defined by membranous folds along their margins. Although no changes are seen in the stereoscopic electron micrographs when the granular cells are made permeable to water by vasopressin, the changes observed on transmission electron micrographs include swelling of cell bodies and nuclei, filling of intercellular channels with water, and the appearance beneath the mucosal cell membrane surface of electron dense granules. Differences between the appearance of the bladder mucosal cells by the two methods of electron microscopical examination are due largely to water loss when the tissue is freeze dried prior to stereoscopic examination.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02226903
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  • 18
    Electronic Resource
    Electronic Resource
    Study of the electronic structure of alternant radicals by the DODS method (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 57-72 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The polarization of closed shells in an alternant radical due to the field of its unpaired electron is discussed. It is shown that the Hartree-Fock solution is unstable relative to a small perturbation caused by polarization of closed shells in a long polyene radical. Its ground state is found to be antiferromagnetic with a forbidden zone in the spectra of one-particle excitations.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040106
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  • 19
    Electronic Resource
    Electronic Resource
    Full configuration interaction for the benzyl radical (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 73-87 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic structure of the benzyl radical in its ground state has been computed using a model Hamiltonian due to Pariser-Parr with full configuration interaction as well as with different truncated configurational sets built on SCF open-shell orbitals. The correlation energy corresponding to this model was found to be equal to -0.929722 eV. With the singly excited configurations only 18% of this energy is taken into account. By extending the basis to include the doubly excited configurations one can account for 94% of the correlation energy. An analysis of the accuracy of the proton hyperfine splitting calculation caused by inaccurate computation of the wave function is given. If only singly and even doubly excited configurations are taken into account one cannot hope to obtain splittings with an accuracy of more than 0.5 g. Inclusion of triply excited configurations lowers this error by one order. In addition, the use of the simple McConnell relation may lead to an error in splitting calculations of no less than 1.5 g.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040107
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  • 20
    Electronic Resource
    Electronic Resource
    Small, simultaneous adjustments of orbital exponents in LCAO-MO-SCF calculations using self-consistent perturbation theory (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 89-95 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Self-consistent perturbation theory is introduced to facilitate making small, simultaneous variations in orbital exponents. This is accomplished by interpreting these variations as perturbations on the quantum mechanical system. The minimum-energy condition yields a set of linear equations for the desired exponential corrections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040108
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  • 21
    Electronic Resource
    Electronic Resource
    Announcements (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 121-121 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040111
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  • 22
    Electronic Resource
    Electronic Resource
    Le Couplage Vibronique dans une Chaine Linéaire de Molecules Etudié par une Méthode Auto-Cohérente (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 397-411 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We describe the correlation diagram of a linear crystal, in the traditional framework of the vibronic coupling. All lattice normal modes, except the symmetrical mode, are coupled to the excitation transfer. We therefore propose an iterative method, where every mode “sees” an effective coupling arising from the interaction of the other modes with the electronic excitation. This method is applied to a simple case (the pentamer) and the results are compared with the exact solution. In the weak coupling case this procedure gives the vibronic band structure and in the strong coupling case, the electronic band accompanied by vibrational excitations. These results show that the method employed represents an interpolation approach.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040406
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  • 23
    Electronic Resource
    Electronic Resource
    Extended group function calculations for H2O, NH3 and CH4 (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 487-501 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Wave functions expressed as antisymmetrized products of strongly orthogonal geminals have been evaluated for H2O, NH3 and CH4. The geminals have been expressed as linear combinations of 2 × 2 detors constructed with localized SCF-MO's. Several ground state observables have been computed together with the electric polarizabilities and magnetic susceptibilities. In addition, a configuration interaction calculation limited to all possible double group excitations has been carried out.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040504
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  • 24
    Electronic Resource
    Electronic Resource
    Successive partitioning technique and Feenberg perturbation theorySponsored by the Swedish Institute and by the Swedish Natural Sciences Research Council. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 545-559 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Successive partitioning technique, when based on a modified bordering method for solving a system of linear equations and a relation for the inverse of a partitioned matrix leads to Feenberg's perturbation theory. This sheds light on the properties of the expansion, its bracketing properties and the nature of the “counting operators” used sometimes in this connection.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040602
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  • 25
    Electronic Resource
    Electronic Resource
    The theoretical treatment of the Li2-molecule (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 603-612 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Li2 molecule is treated both with the method of moments and with the method of energy variation for the following distances of the nuclei R = 2aH, 4aH, 6aH, 8aH and 10aH. The calculations have been performed with the Hartree-Fock method (HF) and with the method of pseudo-potentials (PSP). The results show that the HF method and PSP method lead practically to the same result. This may be important in the treatment of more complicated molecules.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040607
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  • 26
    Electronic Resource
    Electronic Resource
    Valence structures for N2O4. III (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 173-189 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Further energies for types of N2O4 valence structures (or valence formulae) are reported. The results indicate that two sets of formulae might give satisfactory distributions of the mobile σ-electrons. These are (i)Resonance between covalent and ionic formulae ((B) and (D) of Part II[8]);(ii)A non-paired spatial orbital formula ((F) of Part II [8]).One estimate of the σ-bond order for the NN bond is 0.4-0.5. For this, (i) is to be preferred, because it involves a much lower energy than (ii). But should the order be about 0.7, the energies of (i) and (ii) are similar, and both descriptions are satisfactory.The ionic formula of (i) involves non-localized bonding for the NO2+ moiety. It may be replaced by a formula with localized bonds, and an almost identical energy.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040205
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  • 27
    Electronic Resource
    Electronic Resource
    Brackets to the eigenvalues of the Schrödinger equation, part 1. Tridiagonal matrices (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 257-270 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of upper and lower bounds to the first few eigenvalues of a very large or infinite tridiagonal matrix H is studied. Those eigenvalues of a comparison-matrix Mn which are lower than a characteristic limit, together with the corresponding eigenvalues of the variational matrix Hn are shown to bracket exact eigenvalues of H. Mn differs from Hn only in the last off-diagonal element and is easily obtained from H. Sufficient conditions for lower bounds are based on a low estimate of the characteristic limit. For increasing dimensions n, the lower bounds approach the exact eigenvalues from below. As a numerical illustration, brackets to the known eigenvalues of the harmonic oscillator with a linear perturbation are calculated.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040304
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  • 28
    Electronic Resource
    Electronic Resource
    Optimum hybrid orbitals in localized orbitals (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 271-287 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Using the criterion for maximizing the projection of localized bond orbitals onto the space spanned by the occupied MO's, a method for constructing hybrid orbitals of a molecule is described. For illustration purposes the method is applied to single-determinant closed shell wave functions, calculated by means of ab initio and semiempirical procedures, for the molecules of methane, acetylene, ethylene, ethane, propylene, butadiene, ammonia and hydrogen cyanide. The predictions of hybridization are briefly discussed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040305
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  • 29
    Electronic Resource
    Electronic Resource
    Inter-level differences in iron group atomic systems in the extended method of calculation (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 333-335 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The extended method of calculation has been applied to calculate the inter-level differences of the shell of 3d-electrons in the iron group atomic system. The hydrogen-like radial orbitals have been used. The results are compared with those obtained by ordinary methods of calculation as well as with experimental data.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040309
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  • 30
    Electronic Resource
    Electronic Resource
    Theoretical calculations on σ-systems, part 1: Ethers and chloro-substituted ethers (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 347-353 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The charge on each atom of some ethers and chloro-substituted ethers, their dipole moments and the quadrupole coupling constants of the chloroethers have been calculated with the method suggested by Del Re. There appears to be an intimate connection between the charge density on the oxygen atoms and the capacity of forming hydrogen bond.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040402
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  • 31
    Electronic Resource
    Electronic Resource
    Ab initio calculations, using a small Gaussian basis set, of the electronic structure of the sulphate ion (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 203-215 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio molecular orbital calculations of the electronic structure of the sulphate ion have been performed in which three Gaussian-type functions are used to simulate each member of a minimal basis of Slater-type orbitals. Comparative calculations on H2S show that such a basis excellently reproduces the properties of the valence electrons given by calculations in a Slater basis. The expansion of the basis by the addition of sulphur 3d orbitals results in a large decrease in the molecular energy (1 a.u.) and has a pronounced effect on the ordering and energy of the molecular orbitals. The results of a number of semiempirical schemes are discussed in the light of these results.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040207
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  • 32
    Electronic Resource
    Electronic Resource
    Molecular MC-SCF calculations (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 297-313 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A practical method for finding multi-configurational SCF wave functions is proposed. The basic equation is equivalent to the Brillouin theorem; comparison with the usual SCF equations obtained through effective hamiltonians gives an interpretation of the offdiagonal Lagrange multipliers. Numerical applications to Formaldehyde in a minimum Slater-type orbital basis with four different variational wave functions are reported. The molecular orbitals found in these calculations are localized on the chemical bonds. The largest contributions to the energy are obtained from π-π and dispersion-type σ-π correlation.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040307
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  • 33
    Electronic Resource
    Electronic Resource
    Theory of Two Shells of Atomic Electrons Using Non-Orthogonal Radial Orbitals (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 341-341 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040311
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  • 34
    Electronic Resource
    Electronic Resource
    Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 341-342 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040312
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  • 35
    Electronic Resource
    Electronic Resource
    Fifth-rank molecular polarization tensors (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 413-425 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Fifth-rank molecular polarization tensors are discussed in terms of their tensor group which includes both the spatial symmetry and the permutation symmetry of the suffixes. This latter may be described by certain four-dimensional point groups, which in the nontotally symmetric cases may be projected into three-dimensional space. The study leads to a determination of the number of independent components of these tensors and a discussion of the types of phenomena which they may be expected to produce.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040407
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  • 36
    Electronic Resource
    Electronic Resource
    Molecular formation and electron correlation in HeH+ (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 431-450 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A one-centre CI wave function for HeH+ reported by Stuart and Matsen for 0.1 ≤ R ≤ 5.0 has been analysed in detail from the viewpoint of molecular formation. Further, by means of a natural orbital analysis, it was possible to obtain some measure of the electron correlation contained within such wave functions for various R values. These effects were illustrated by means of a series of difference maps for the electron density. One- and two-particle expectation values were obtained as a function of R. Thus, it was possible to study several aspects of the influence of the proton on the electron charge cloud as we pass from He through to the united atom Li+. The occupation numbers within the natural expansions were compared with those which arise from a similar analysis of a two-centre wave function for HeH+. The “character” of such wave functions for HeH+, and also for He and Li+, were analysed and compared.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040409
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  • 37
    Electronic Resource
    Electronic Resource
    A study of dynamic quadrupolar and octupolar excitations and calculations on excited d and f states of atom and ions: He-sequence (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 465-486 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The quadrupolar and octupolar distortion of the ions in the He-sequence caused by an external electro-magnetic field has been studied by a variation-perturbation method in the Hartree-Fock scheme. For certain frequencies singularities appear in the response of the system to the perturbation. Approximate representations for the excited d and f states have been obtained from a study of these resonances. Such a perturbation calculation has the advantage that representations of the different excited states are obtained independently. The orthogonality to all the lower lying levels of the same symmetry is not required. The only source of inaccuracy implicit in the procedure lies in the improper consideration of the inter-electronic interaction. This is corrected for by an independent calculation, which is again formulated in terms of a perturbation treatment. The resulting wave functions for the excited states are accurate in the Hartree-Fock model. Expectation values of several operators have been calculated with these corrected wave functions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040503
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    Electronic Resource
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    Transition probability and oscillator strength by perturbation theory: 1s3p 1,3P-1s3d 1,3D Transition in helium isoelectronic sequence (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 541-543 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040509
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  • 39
    Electronic Resource
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    Critical point, singularities and extrapolations in the helium iso-electronic sequenceSponsored in part by the United States Air Force Office of Scientific Research under Grant No. USAF OSR-70-1886 and in part by the Swedish Natural Sciences Research Council. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 571-578 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Z-expansion of two-electron systems is analyzed with the Padé technique with emphasis on establishing analytical properties of the function E(Z) formally associated with the power series expansion. The concept of critical point in this connection is stressed. For this sequence it occurs at Zc = 0.911246 with E(Zc) = -0.415184. The structure of E(Z) for Z 〈 Zc is investigated.The use of Padé approximants to extrapolate values of electron affinities is emphasized.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040604
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  • 40
    Electronic Resource
    Electronic Resource
    A perturbed generalized eigenvalue equation for the helium atom (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 613-623 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Schrödinger equation for helium is written as a generalized eigenvalue equation and this is solved perturbatively for the ground state. The zero order equation is taken to be that of a “six-dimensional hydrogen atom” since, in generalized eigenvalue form, this has a discrete spectrum. Although the zero-order wave function is very poor and gives only 86% of the energy the perturbation procedure is able to improve this to 99% through third-order.
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/qua.560040608
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  • 41
    Electronic Resource
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    Comment on a perturbation treatment of the ground state of two-electron atoms using the coordinates r〈 and r〉 (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 1-3 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A perturbation variation treatment of two-electron atoms using exp (-αr〈 - βr〉) as the zeroth order wave function is presented. The parameters α and β are variationally determined and the results are compared with the “physical” choice α = Z, β = Z - 1, and with Z-1 theory. The energy is given through fifth order in the perturbation.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040102
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  • 42
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    A multi-configuration LCAO-MO study for complex unsaturated molecules. I. General theory and its application to the benzene anionThe material in this paper is taken from a thesis submitted by M. Nakayama in partial fulfilment of the requirements for the doctor's degree at Tokyo Kyoiku University. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 21-42 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A multi-configuration LCAO-MO approach using a π-bond order-bond length linear relation is introduced to predict the geometrical structures for the electronic ground and excited states of unsaturated hydrocarbons. The procedure is designed to include configuration interaction in each iterative computation where the π-electron approximation is employed under the Pariser-Parr type semi-empirical treatment.The π-bond order-bond length relation is determined as rpq = 1.523 - 0.193Ppq, when the bond lengths of ethylene, benzene and naphthalene are used and the groundstate functions including the singly and doubly excited configurations are taken into account to obtain the bond orders Ppq.The iterative calculation is applied to the ground state and the two lowest excited states of the benzene anion in both D6h and D2h molecular geometries. The geometrical structures and the π-electron energies are computed for the ground and excited states of the anion; for the latter, two types of configuration species are used. It is found that the first lowest excited state is not subjected to the Jahn-Teller effect and the calculated excited state energies do not agree with the observed values (c. 1.0 ∼ 2.5 eV higher than the observed values). The latter point is discussed in detail. It is also found that the resultant ground state energy depression due to configuration mixing is not very large and the two types of configuration species used give different CI effects on the energy levels of the two lowest excited states of the anion.Finally, the stabilization energy due to the Jahn-Teller distortion is estimated for the ground state of the anion.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040104
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  • 43
    Electronic Resource
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    Gaussian molecular orbital calculations of the barrier to internal rotation in the ethyl cationResearch Supported by the United States Atomic Energy Commission. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 625-630 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Extended Gaussian orbital basis set calculations have been carried out on an assumed staggered and eclipsed classical geometrical configuration of C2H5+. The best total energies obtained for these geometries were -78.170692 a.u. and -78.170674 a.u. respectively, corresponding to a barrier to internal rotation of 1.8 × 10-5 a.u. or 11 kcal/mole. An analysis of the charge density matrix indicates that charge is distributed in these molecules in a manner consistent with the concept of hyperconjugation.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040609
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  • 44
    Electronic Resource
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    Announcements (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 631-631 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040610
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  • 45
    Electronic Resource
    Electronic Resource
    Ab initioUHF calculations on the vinyl radical (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 337-339 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040310
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  • 46
    Electronic Resource
    Electronic Resource
    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040401
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  • 47
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    The generalized separated electron pair model. 1. An application to NH3 (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 365-387 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The utility of the separated electron pair (SEP) model (strongly orthogonal geminals) is examined quantitatively, for pyramidal and planar nuclear configurations of the NH3 molecule. The best SEP wave function computed for each species is capable of recovering about half of the correlation energy obtained by a fairly accurate configuration interaction (CI) calculation, (corresponding to roughly 25% of the total molecular correlation energy). It is illustrated that the model can be systematically extended with only a modest effort to yield more accurate results (about 40% of the total correlation energy). The fact that the corrections to the SEP model have a simple physical interpretation suggests that this model may be a useful starting point for “brute force” CI calculations on larger chemical systems.
    Additional Material: 23 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040404
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  • 48
    Electronic Resource
    Electronic Resource
    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040501
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  • 49
    Electronic Resource
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    Announcements (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 451-452 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040410
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  • 50
    Electronic Resource
    Electronic Resource
    A new SCF procedure and its applications to ab initio calculations of the states of the fluorosulphate radical (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 503-518 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio calculations using a small Gaussian basis set, including 3d orbitals on the sulphur atom, have been performed on the fluorosulphate radical and the related ions SO3F+ and SO3F-. A new SCF procedure is described and applied to the open shell cases discussed here. The results are compared with recent CNDO calculations and with the experimental transition energies of the radical.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040505
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    Comparison of two perturbation methodsResearch supported in part by grants from the National Research Council of Canada and the Ontario Department of University Affairs. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 519-527 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Polikanov's perturbation method for the solution of the radial Schrödinger equation is shown to be equivalent to the usual Rayleigh-Schrödinger method but with full normalization instead of intermediate noralization. The energy corrections are shown to be the same to all orders. The computational advantages of Polikanov's method are discussed. The method is illustrated by considering the two-electron ions in the Hartree-Fock approximation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040506
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  • 52
    Electronic Resource
    Electronic Resource
    Molecular modelling with spherical Gaussians (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 533-539 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A mathematical model of a molecule is proposed. The electronic structure is described using a molecular orbital wave function constructed from a small number of spherical Gaussians with optimized parameters. The models exhibit the desirable properties of numerical stability, objectivity and transferability. Results are given for CH4, C2H6, cyclo-propane, H2O, CH2O and C2H4. They can be given a chemical interpretation in terms of chemical bonds, lone pairs and atomic cusps.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040508
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  • 53
    Electronic Resource
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    Group-theoretical method for determining permitted terms of the electronic states of polyatomic molecules taking account of spin-orbit interaction (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 109-119 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A group-theoretical method for determining the permitted states of polyatomic molecules, proceeding from given atomic states in which the spin-orbit interaction has been taken into account, is proposed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040110
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  • 54
    Electronic Resource
    Electronic Resource
    Self-consistent pseudo-eigenvalue equations in parametric charge-dependent MO methods (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 127-138 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Self-consistent pseudo-eigenvalue equations are explicitly derived for the iterative extended Hückel method with use of the minimum-energy criterion. It is shown that inclusion of the overlap matrix in the iterative procedure gives equations that are too complicated for the simple model under consideration. An expression for the total energy is derived, and it is shown that if the eigenvalues of the pseudo-eigenvalue equations are interpreted as ionization potentials and electron affinities, then the empirical parameters of the Hamiltonian matrix must be reinterpreted. The connection with the Hartree-Fock equations is mentioned. It is proposed that minimizing the energy in the VESCF method should be done in a manner similar to the one used in the iterative Hückel methods. Numerical applications to benzene and pyridine have been made.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040202
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  • 55
    Electronic Resource
    Electronic Resource
    Self-consistent group calculations on polyatomic molecules V. Molecules with a double or triple bond (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 191-202 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: SCGF calculations are reported for the ground state of ethylene, formaldehyde, acetylene and hydrogen cyanide. A minimum basis of contracted Gaussians was used and optimum hybridization was determined for each of the molecules by systematic variation of the hybridization parameters until the total electronic energy was a minimum. Properties of CH bonds as well as CC, CO and CN σ and π bonds are discussed in some detail. The results show that the assumption of transferable framework integrals β, basic to all semiempirical methods of calculating molecular wave functions, is strictly justified within the SCGF method.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040206
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  • 56
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    Wellenmechanische Behandlung der Protonisierung von F- und CH3-monosubstituierten Äthylenen (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 529-532 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The systems C2H4F+ and C2H4CH3+ have been investigated by the SCF-MO-P (LCGO) method. It will be shown that the results agree with the empirical rule of Markownikoff. An explanation of the rule of Markownikoff is given by means of the computed results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040507
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  • 57
    Electronic Resource
    Electronic Resource
    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040601
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  • 58
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    Gaussian overlap approximation in the projected Hartree-Fock method (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 355-363 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for the approximate calculation of matrix elements with respect to projected Hartree-Fock wave functions is proposed. The method is tested on some calculations in the many-parameter AMO method. It is found that the approximation reduces the amount of work, involved in the evaluation of the energy, by a factor of five and that it reproduces the exact values to within a few per cent.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040403
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  • 59
    Electronic Resource
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    A minimum principle for molecular systems allowing the use of discontinuous wave functions (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 5-20 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper the minimum principle proposed for atomic systems by Hall, Hyslop and Rees [1] is generalized to molecules. It is shown that this generalization retains the advantage of admitting the use of a larger class of trial wave functions, for example those with discontinuities, than is possible in the usual minimum energy principle. The further advantage that the upper bounds obtained by this treatment are always at least as good as those of the Rayleigh-Ritz method is also preserved.The theory is applied to the H2+ ion, potential energy curves are obtained for various “cut-off” wave functions, and the equilibrium internuclear distance is calculated. The optimization of the “cut-off” region so that the upper bound is minimized is also discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040103
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  • 60
    Electronic Resource
    Electronic Resource
    Multi-configuration SCF calculations on LiH (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 97-107 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040109
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  • 61
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    Books received (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 123-124 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040112
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  • 62
    Electronic Resource
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    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040201
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  • 63
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    Self-consistent calculation of excited 1P state wave functions of atoms (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 139-147 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In an earlier paper (Bibliography [1]) it has been shown that approximate representations of excited states of atoms can be obtained from the study of the singularities in the dynamic polarizability. Starting with these wave functions a more accurate calculation of the excited states in the Hartree-Fock scheme can be made by a perturbation treatment. The resulting wave functions yield significantly improved energy values. The 21P, 31P and 41P states of the He sequence up to C4+ are studied. The expectation values of a number of operators are calculated. The results obtained by the present method compare favourably with other elaborate calculations.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040203
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  • 64
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    Lower bounds for ε2 in the 1/z-expansion for heliumlike ionsSponsored in part by the Air Force Office of Scientific Research (OSR) through the European Office of Aerospace Research (OAR) United States Air Force under Grant EOOAR-69-0043. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 217-218 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040208
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  • 65
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    Methods for correlating molecules and some optimized valence configuration results on the diatomic molecules Li2, Be2, B2 C2, N2, F2; BN, BeO, LiF, HeNe; CO and BF (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 633-635 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040611
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  • 66
    Electronic Resource
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    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040101
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    A multi-configuration LCAO-MO study for complex unsaturated molecules. II. Application to the benzene cationThe material in this paper is taken from a thesis submitted by M. Nakayama in partial fulfilment of the requirements for the doctor's degree at Tokyo Kyoiku University. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 43-55 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of the MC-LCAO-MO approach, described in the preceding paper, is further applied to the benzene cation. Through the iteration process the π-electron energies and the molecular shapes are computed for the ground and two lowest excited states of the cation in both D6h and D2h geometries. A remarkable fact obtained is that a comparatively small variation of the geometrical structure (c. 0.010 - 0.013 Å bond length difference) brings about a considerable change of the energy value (c. 0.85 - 1.25 eV).The π-electronic excitation energies obtained from the iteration process are compared with the transition energies calculated from the usual method in which the structures of the excited states are assumed to be the same as the corresponding ground state structures. The difference in the excitation energy between the cation and the anion, and the CI effect on the excited states, are discussed. It is found that the doubly excited configurations play an important role in CI, which is somewhat different from that of the singly excited configurations. The stabilization energy due to the Jahn-Teller distortion is estimated for the ground state of the cation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040105
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  • 68
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    Die Konvergenz der Brillouin-Wigner Störungsrechnung (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 149-172 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is the aim of the present paper to give a mathematically oriented foundation of BW-perturbation theory, which is along the lines of Kato's previous work for RS-perturbation theory. For this purpose we firstly derive the expressions of BW-perturbation theory by the use of the contour integral method (Kap. I). In Kap. II sufficient criteria for the convergence of BW-perturbation theory are derived and applied to the 1/Z-expansion of the isoelectronic series of the He atom. The characteristic differences of the derivation and convergence properties of the two different kinds of perturbation theory are discussed in detail.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040204
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    Books received (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 219-221 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040209
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  • 70
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    A study of the ground state wave function of carbon monoxide (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 223-243 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A large configuration-interaction calculation has been performed to determine the wave function, energy, and molecular properties of CO. The most important configurations were used to obtain the natural geminals and their occupation numbers. A pair-energy approach to the correlation energy was attempted with results which differ significantly from the configuration-interaction results.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040302
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  • 71
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    Hartree-Fock MO-LCAO equations with charge-dependent atomic integrals (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 289-295 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Hartree-Fock equations are derived in the MO-LCAO approximation for the case when the integrals (except overlap integrals) over the atomic orbitals are charge-dependent. It is shown that inclusion of the overlap matrix in the iterative procedure gives equations which are too complicated for the simple model under consideration. The approach is applied to the VESCF method in the PPP scheme.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040306
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  • 72
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    Note on the space part of anti-symmetric wave functions in the many-electron problem (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 561-570 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is pointed out that if a many-electron antisymmetric wave function is expanded as a sum of spin-product functions, each multiplied by a function of coordinates, the resulting functions of coordinates have many of the same useful features found with the symmetric and antisymmetric functions representing singlet and triplet states in a two-electron system. For finding the energy, or any function of coordinates only, in the approximation in which spin-orbit interaction is neglected, one such function of coordinates can be used, the spins being disregarded. Simple procedures allow one to find matrix components of such operators as S2 and L . S from the functions of coordinates. These procedures are much easier to visualize than the use of projection operators, the permutation group, or other methods in current use. The general procedures are illustrated by application to the three-electron problem of the lithium atom, as treated by Lunell, Kaldor, and Harris, and their application to the contact hyperfine structure is pointed out.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040603
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  • 73
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    Time-dependent Hartree-Fock calculations in the Pariser-Parr-Pople model. Applications to aniline, azulene and pyridine (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 587-602 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Propagator or Green's function methods are used to analyze the time-dependent Hartree-Fock model. The non-hermitian matrix problem for the time-dependent Hartree-Fock solution is reduced to a problem related only to hermitian matrices. Particular attention is given to the calculation of oscillator strength in different approximations. The connection between the stability of the Hartree-Fock solution and the solution of the time-dependent Hartree-Fock problem is demonstrated. The results of numerical calculations are given for aniline, azulene and pyridine.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040606
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  • 74
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    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040301
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  • 75
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    Solution of the Hartree-Fock problem by expansion onto nested basesAided by research grants to the Johns Hopkins University from the National Science Foundation (Grant No. GP-8702) and the National Institutes of Health (Grant No. 5 R01 GM14470). (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 245-255 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for solving the Hartree-Fock problem in a finite basis set is derived, which permits each orbital to be expanded in a different basis. If the basis set for each orbital φi contains the basis functions for the preceding orbitals, φi-1, φi-2,… φ1, then the φi form an orthonormal set. One advantage over the standard Hartree-Fock method is that a different long range behavior for each orbital, as for example is required in the Hartree-Fock-Slater method, can be forced. A calculation on the ground state of beryllium is performed using the nested procedure. Very little energy is lost because of nesting, and the node in the 1s orbital disappears.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040303
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    Self-consistent spin-polarized energy bands of sodiumWork performed under the auspices of the U.S. Atomic Energy Commission. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 315-332 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energy bands of sodium have been calculated by the augmented-plane wave method and carried to self-consistency for both a non-spin-dependent and spin-dependent potential. The results are compared with those of previous calculations and with experimental data. It was found that the energy gaps introduced by the spin-dependent potential remained when the calculations were carried to self-consistency. Analysis of the present results involved comparison of the spin-dependent method with Löwdin's Alternant Molecular Orbital method and with Overhauser's Spin-Density-Wave model, and an analogy is drawn between the spin-dependent calculation and spin-polarized atomic calculations. By calculating the total energies as a functional of the self-consistent charge desity, it was determined that the spin-polarized crystal state had a lower energy than the state obtained from the non-spin-dependent potential. The approximations used in the calculations are discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040308
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  • 77
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    On the Dynamics of Crystals with Molecular Impurity Centers. I. Compatibility Conditions (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 342-345 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040313
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  • 78
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    Electronic Resource
    Determination of the non-zero components of property tensors in environments of low symmetry (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 389-395 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A group-theoretical method is presented whereby the number and identity of the non-zero components of a property tensor in a (molecular or crystalline) environment of low symmetry may be determined.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040405
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  • 79
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    Electronic Resource
    Decoupling conditions for the vibronic equation in dimers (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 427-429 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The analytical conditions are obtained and discussed under which the vibronic equations for dimers can be decoupled.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040408
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    On energy bounds derived from the conjugate eigenvalue problemThis work was supported by national science foundation grant GP-12832, National Aeronautics and Space Administration Grant NGL 50-002-001, and in part by the Mathematics Research Center, U.S. Army, under Contract DA-31-124-ARO-D-462. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 453-463 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An upper bound for E0, which has been derived from the conjugate eigenvalue problem by Hall, is discussed. It is emphasized that the bound is only guaranteed when V is negative-definite. An alternative bound is presented which is free from this restriction, and the underlying iterative procedure is given. Hall's result is generalized to admit internuclear distances, and the theory is illustrated by a one-dimensional system with delta-function potentials. Some disadvantages of the approach are mentioned.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040502
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  • 81
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    A study of some potential energy functions for diatomic molecules (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 579-586 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A detailed study of the performance of the Morse, the Hulburt--Hirschfelder and the Lippincott potential energy functions has been carried out by comparing them with the Rydberg-Klein-Rees potential energy curves for a number of electronic states of various diatomic molecules. Further, by employing the above potential energy functions, the radial Schrödinger equation has been solved for the vibrational energy levels, G(v), and the vibrational wave functions, ψv. The latter have been employed to determine the rotational constants, Bv, for the individual vibrational energy levels. Then the molecular constants, we, wexe, weye, Be, αe and γe for the various electronic states, have been computed by using the values of G(v) and Bv. A comparison of the molecular constants derived in this manner with the experimental ones reveals better agreement, in most cases, than that reported by previous workers.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560040605
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