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  • 1980-1984
  • 1965-1969  (1,177)
  • 1969  (1,177)
  • General Chemistry  (1,057)
  • Atomic, Molecular and Optical Physics  (104)
  • Nuclear reactions
  • Ultrastructure
Material
Years
  • 1980-1984
  • 1965-1969  (1,177)
Year
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 4 (1969), S. 84-90 
    ISSN: 1432-0827
    Keywords: Ultrastructure ; Inorganic salts ; Atherosclerosis ; Diffraction ; Aorta
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé La diffraction à rayons X, la diffraction électrique et le microscope électronique suggérent qu'en dehors des composants usuels de calcium phosphate (apatite), un nombre d'autres éléments et radicaux sont également présents dans l'arteriosclérose aortique, lesquels sont capables de jouer un rôle dans le développement de la plaque «calcifiée» et dans celui de la lésion anorganique, caractéristique pour l'artériosclerose juvenile. Selon les cas étudies, l'artériosclerose aortique peut se présenter déjà au cours de la troisième decade de la vie et sa composition anorganique est presq'identique à celle de la plaque développée.
    Abstract: Zusammenfassung Sowohl die Befunde der Röntgendiffraktion als auch jene der Elektronendiffraktion und der Elektronenmikroskopie lassen vermuten, daß bei der Aortenatherosklerose zusätzlich zu den üblichen Komponenten von Calciumphosphat (Apatit) eine Reihe anderer Elemente und Radikale vorhanden sind; diese können eine Rolle spielen bei der Entwicklung der “verkalkten” Plaque und bei anorganischen Läsionen juveniler Atherosklerosen. Bei den untersuchten Fällen kann die Aortenatherosklerose bereits im 30. Lebensjahr auftreten; die anorganische Zusammensetzung der Plaque ist nahezu identisch mit jener der bereits entwickelten.
    Notes: Abstract X-ray diffraction, electron diffraction and electron microscopy suggest that in aortic atherosclerosis, in addition to the usual components of calcium phosphate (apatite), a number of other elements and radicals are present which may play a role in the development of the “calcified” plaque and in juvenile atherosclerotic inorganic lesion. In the cases studied, aortic atherosclerosis may appear as early as in the third decade and its inorganic composition is almost identical with the developed plaque.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1432-0428
    Keywords: Microaneurysms (conjunctival) ; Ultrastructure ; Epinephrine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Résumé La réponse des dilatations vasculaires conjonctivales à l'application locale d'adrénaline a été testée chez 25 sujets. Les dilatations veinulaires irrégulières disparaissaient, les microanévrysmes veinulaires subissaient une contraction partielle, tandis que les microanévrysmes capillaires ne se contractaient pas après application d'adrénaline. Des spécimens de biopsie de la conjonctive ont été examinés au microscope à lumière et au microscope électronique chez quatre sujets diabétiques, chez lesquels les microanévrysmes avaient été mis en évidence par biomicroscopie. On a noté un épaississement marqué de la membrane basale et un agrandissement du cytoplasme endothélial dans les capillaires dilatés. Les péricytes étaient normaux en nombre et en apparence. Chez trois non-diabétiques les dilatations capillaires conjonctivales n'ont pas subi ces modifications. On a observé un degré plus faible d'épaississement de la membrane basale chez un diabétique plus jeune. La découverte de microanévrysmes capillaires conjonctivaux chez un diabétique semblerait donc indiquer la présence de microangiopathie.
    Abstract: Zusammenfassung Das Ansprechen von Bindehautgefäß-Aneurysmen auf lokale Adrenalinapplikation wurde bei 25 Vp. überprüft. Darunter verschwanden unregelmäßige venöse Erweiterungen und die venösen Mikroaneurysmen kontrahierten sich teilweise, während sich die kapillären Mikroaneurysmen unter Adrenalin nicht verkleinerten. Biopsiepräparate aus der Bindehaut von 4 Diabetikern, bei denen sich durch Biomikroskopie Mikroaneurysmen hatten nachweisen lassen, wurden licht- und elektronenmikroskopisch untersucht. In den erweiterten Kapillaren fielen dabei eine deutliche Verdickung der Basalmembran und eine Vermehrung des endothelialen Cytoplasma auf. Die Pericyten erschienen nach Zahl und Aussehen normal. Erweiterungen von Bindehautkapillaren bei 3 Nichtdiabetikern zeigten diese Veränderungen nicht. Bei einem jüngeren Diabetiker ließ sich eine weniger ausgeprägte Verdickung der Basalmembran beobachten. Der Nachweis von Mikroaneurysmen in den Bindehautkapillaren eines Diabetikers spricht also für das Vorliegen einer Mikroangiopathie.
    Notes: Summary The response of conjunctival vascular dilatations to topical epinephrine was tested in 25 subjects. Irregular venular dilatations disappeared, venular microaneurysms underwent partial contraction, while capillary microaneurysms did not contract following application of epinephrine. Biopsy specimens of the conjunctiva were examined by light and electron microscopy in four diabetic patients in whom microaneurysms had been demonstrated by biomicroscopy. Marked thickening of the basement membrane and enlargement of the endothelial cytoplasm were noted in the dilated capillaries. Pericytes were normal in number and appearance. Conjunctival capillary dilatations in three nondiabetics failed to show these changes. A milder degree of basement membrane thickening was observed in a younger diabetic. The finding of conjunctival capillary microaneurysms in a diabetic would thus appear to indicate the presence of microangiopathy.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Acta neuropathologica 12 (1969), S. 116-140 
    ISSN: 1432-0533
    Keywords: Ultrastructure ; Schwann Cell ; Acoustic Neuroma ; Tumor
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Description / Table of Contents: Zusammenfassung Eine ultrastrukturelle Untersuchung von 50 Acusticusneurinomen wurde durchgeführt. Die lichtoptisch charakteristischen dichten, lockeren und vacuolären Areale dieses Tumors waren aus Zellen aufgebaut, die zwei gemeinsame ultrastrukturelle Eigenschaften aufweisen: a) Das Cytoplasma bildet Bündel sehr dünner, langer Fortsätze in engem Kontakt zueinander und/oder mit ähnlichen Fortsätzen benachbarter Zellen. Das zarte EPR scheint direkt für die Bildung dieser Fortsätze verantwortlich; b) alle diese Zellen und ihre Fortsätze waren stets von einer Basalmembran umgeben. Der extracelluläre Raum in vielen Tumoren erscheint entweder “leer” oder enthält ein feingranuläres Material und wenige kleine Bündel feiner Filamente. In jedem untersuchten Tumor enthielt der Extracellularspalt in den dichten Arealen bandförmige fusiforme Fasern (Luse-Körper) von sich wiederholenden 1200Å Makroperioden. Nur in einigen Tumoren enthielt der extracelluläre Raum der lockeren Gebiete natives fibröses Kollagen. Voll und teilweise bemarkte Nervenfasern mit hyperplastischen Schwann-Zellcytoplasma fanden sich in wenigen Geschwülsten. In einigen wurde auch eine konzentrische Anordnung von Zellen und Fortsätzen beobachtet. Ein Vergleich zwischen den untersuchten Tumoren und fetalen menschlichen peripheren Nerven führte zu dem Schluß, daß Schwann-Zellen und nicht Fibroblasten die meisten, wenn nicht alle Zellen von Acusticusnervengeschwülsten bilden. Das Perineurothel kann allerdings nicht als zweiter Sitz der Geschwulstbildung ausgeschlossen werden.
    Notes: Summary An ultrastructural study of 50 acoustic neuromas was made. The dense, loose, and vacuolated areas of light microscopy, characteristic of these tumors, were composed of cells exhibiting two common ultrastructural features: a) The cytoplasm formed bundles of very thin, long processes in intimate contact with each other and/or with similar processes from neighboring cells. The smooth endoplasmic reticulum appears to be directly responsible for the formation of these processes; and b) All of these cells and their processes were consistently surrounded by a basement membrane. The extracellular space in many tumors appeared either “empty” or contained a fine granular material and a few small bundles of fine filaments. In every tumor studied the extracellular space, in the dense areas, contained banded fusiform fibers (Luse bodies) of 1,200 Å repeating macroperiods. In only some tumors, the extracellular space of the loose areas contained native fibrous collagen. Fully myelinated and partially myelinated nerve fibers with hyperplastic Schwann cell cytoplasm were found in a few tumors. A tactoidal arrangement of cells and cell processes was also found in some tumors. A comparison between fetal human peripheral nerves and the tumors studied, led to the conclusion that the cells of Schwann and not fibroblasts form most, if not all the cells of acoustic nerve neoplasms. The perineurothelium, however, could not be excluded as a second site for the development of these tumors.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 4 (1969), S. 305-313 
    ISSN: 1432-0827
    Keywords: Decalcification ; Chromium Sulphate ; Ultrastructure ; Dentine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Une méthode nouvelle de décalcification histologique utilisant des solutions aqueuses de sulfate de chrome basique (III) est appliquée à des coupes fines de dentine humaine adulte. L'observation en microscopie électronique montre une bonne conservation structurale dans les régions extra-cellulaires. L'aspect de la matrice péricanaliculaire est particulièrement étudié. On y reconnait plusieurs couches bien individualisées. Une bonne concordance est notée entre les résultats obtenus par microscopie optique et électronique, permettant d'établir une hypothèse nouvelle sur la formation de la dentine péricanaliculaire.
    Abstract: Zusammenfassung Eine kürzlich entwickelte Methode zur histologischen Entkalkung mittels wäßriger Lösungen von basischem Chrom III-Sulfat wird an dünnen Schliffen von menschlichem Dentin Erwachsener angewandt. Darauffolgende Untersuchungen am Elektronenmikroskop zeigten eine sehr gute Wiedergabe der morphologischen Einzelheiten in den Extrazellulär-Regionen. Besonders beachtet wurde das Aussehen der peritubulären Matrix, innerhalb welcher gut differenzierte Schichten erkannt werden konnten. Eine wesentliche Übereinstimmung bestand zwischen Elektronenmikroskopie und kürzlich durchgeführten Untersuchungen an derselben Matric unter dem Mikroskop. Diese Methode ermöglicht es, eine neue Hypothese über die Bildung des peritubulären Dentins aufzustellen.
    Notes: Abstract A recently-developed method for histological decalcification using aqueous solutions of basic chromium (III) sulphate has been applied to thin sections of adult human dentine. Subsequent studies in the electron microscope show a very good retention of morphological detail in the extracellular regions. Special attention was given to the appearance of the peritubular matrix within which well-differentiated layers were recognised. There was substantial agreement between electron microscopy and recent studies of the same matric under the light microscope, allowing a novel hypothesis for the formation of the peritubular dentine.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Calcified tissue international 4 (1969), S. 193-201 
    ISSN: 1432-0827
    Keywords: Calcium ; Carbonate ; Gland ; Ultrastructure ; Spherolith
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine , Physics
    Description / Table of Contents: Résumé Les cellules activement sécrétantes des glandes riches en calcium deLumbricus terrestris ont une forme en dôme. La partie basale de la cellule présente de nombreux prolongements ramifiés. Ces prolongements contiennent de nombreuses mitochondries, ainsi que des invaginations de la membrane formant des vésicules qui migrent dans diverses parties de la cellule. Le noyau irrégulier est en position centrale. La région supranucléaire contient surtout de l'ergastoplasme, plusieurs appareils de Golgi et de nombreuses granules provenant de l'appareil de Golgi. Ces granules augmentent de taille et sont rejetées dans le sinus de la glande, où elles se modifient et se calcifient pour donner des sphérolithes. Des radioautographics glandulaires, obtenues 1/2 heure après injection de Ca45, montrent une localisation isotopique, située presque exclusivement dans les cellules; 4–24 heures après, l'isotope se localise dans les sphérolithes de la cavité glandulaire. Ces cellules semblent assurer deux fonctions liées à la production de sphérolithes: 1. absorption et transport de calcium de la région basale vers la surface cellulaire et 2. formation d'une matrice protéique qui se calcifiera.
    Abstract: Zusammenfassung Die aktivsezernierenden Zellen der calcifizierenden Drüsen vonLumbricus terrestris sind annähernd kuppelförmig gestaltet. Der untere Teil dieser Zellen besteht aus unzähligen ineinandergreifenden Zellfortsätzen. Diese Fortsätze enthalten zahlreiche Mitochondrien und membranöse Einstülpungen, welche Bläschen bilden, die zu den verschiedenen Regionen der Zelle wandern. Der Zellkern ist unregelmäßig und zentral angeordnet. Die supranukleäre Region ist zu einem großen Teil mit grobem endoplasmatischem Reticulum und mehreren Golgi-Komplexen sowie zahlreichen Granula, die von den Golgi-Komplexen stammen, ausgefüllt. Diese Granula vergrößern sich und werden in den Drüseninus ausgestoßen, wo sie schließlich reorganisiert und mineralisiert werden, um Sphärolithen zu bilden. 1/2 Std nach Injektion von Ca45 wurde die Drüse entfernt; eine Radioautographie zeigte, daß das Isotop beinahe ausschließlich in den Zellen lokalisiert war; 4–24 Std später befand sich das Isotopin den Sphärolithen der Drüsenhöhlung. Diese Zellen sind anscheinend an zwei für die Bildung von mineralisierten Sphärolithen notwendigen Funktionen beteiligt: 1. an der Calcium-Absorption und deren Transport von der Basalregion bis zur Zelloberfläche; 2. an der Bildung einer Proteinmatrix, in welcher die Mineralisation stattfindet.
    Notes: Abstract The actively-secreting cells of the calciferous glands ofLumbricus terrestris are roughly dome shaped. The basal part of the cell consists of numerous interdigitating cell processes. These processes contain numerous mitochondria and membranous infoldings, forming vesicles which migrate to various regions of the cell. The nucleus is irregular and centrally located. The supranuclear region is occupied to a great extent by the rough endoplasmic reticulum, several Golgi complexes and numerous granules derived from the Golgi complexes. These granules enlarge and are extruded into the gland sinus, where they eventually become reorganized and mineralized to give rise to spheroliths. Radioautographs of glands removed 30 min following injection of45Ca showed uptake of the isotope located almost exclusively in the cells; 4–24 h later the isotope was located in the spheroliths in the gland cavity. These cells apparently perform two functions necessary for the production of mineralized spheroliths, 1, absorption and transport of calcium from the basal region to the cell surface and 2, the elaboration of a protein matrix in which mineralization occurs.
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  • 6
    ISSN: 1432-1106
    Keywords: Septal nuclei ; Afferent connexions ; Ultrastructure ; Synaptic degeneration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Previous studies with the Nauta technique have established that fibres which originate in two important areas — the hippocampus and the hypothalamus — converge upon the cells of the septal nuclear complex. The purpose of this study was to investigate the anatomical basis of how the septal cells could differentiate between fibres from the two sources. Differences in the mode of termination of these two systems have been studied quantitatively at the electron microscope level by using the orthograde degeneration of terminals after lesions of the fimbria and the medial forebrain bundle. In the medial septal nucleus, the hippocampal fibres account for 35% of the terminals, and in the lateral septal nucleus, 43% of the terminals on the same side and a further 13% on the opposite side. These terminals are at least 98% axodendritic and 91% of them contain predominantly clear synaptic vesicles of 500 Å diameter. The hypothalamic fibres are the source of up to 19% of the axodendritic terminals in the medial septal nucleus, but considerably fewer in the lateral septal nucleus. In contrast to the hippocampal afferents, the hypothalamo-septal system has two characteristic features: firstly, the fibres give rise to up to 24% of the axosomatic terminals in the medial septal nucleus, and secondly, 63% of the terminals contain a population of vesicles with significantly higher proportions of dense centred vesicles of 800–1000 Å diameter.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 101 (1969), S. 98-118 
    ISSN: 1432-0878
    Keywords: Insect: Nerve ; Ultrastructure ; Regeneration ; Degeneration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary After cutting a neck connective of Schistocerca gregaria, only 2% of the axons on each side of the lesion degenerate. The remainder show reactive changes, which last for approximately one week at 28° C. There is no morphological change in either of the pro/mesothoracic connectives after injury to the neck connective. Phagocytes invade the stumps, but attack only degenerating cells, and are absent by Day 7. Regeneration from the connective stumps begins a week after injury; a functional link may be formed by Day 10, but by Day 23 the new connective cannot function adequately for the locust's survival, if the undamaged connective is then cut. The chief morphological changes in the reactive axoplasm are increases in the number of mitochondria, neurotubules, vesicles and vacuoles. These changes appear to be a local response, and not to be influenced by the neuron cell bodies. Some glial cytoplasm (presumably enucleated), degenerates rapidly after injury, and replacement begins by Day 5. Tracheoles, never seen in normal connectives appear in the reactive connective from Days 3–8, this is interpreted as a migration from the ganglion in response to oxygen deficiency in the connective. The results are discussed in relationship to previous work.
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  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 101 (1969), S. 167-174 
    ISSN: 1432-0878
    Keywords: Flounder ; Chloride Cell ; Ultrastructure ; Cell Type ; Pseudobranch Gland
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The free or “non-glandular” pseudobranch of the flounder Paralichthys lethostigma was studied with the electron microscope. Cells typical of glandular type pseudobranchs are found. This indicates that, at least in the flounder, the free pseudobranch should be called “glandular”. In addition, the chloride-type cells, commonly found in the gill, buccal epithelium, and surface epithelium of other fish, have been found in the pseudobranch, where they have not been described previously. The fine structure of both the chloride-type and the pseudobranch-type cell has been characterized and contrasted. We have not been able to confirm previous reports that the specific cells in both pseudobranch and gill are identical in the flounder.
    Type of Medium: Electronic Resource
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  • 9
    ISSN: 1432-0878
    Keywords: Lymphatic vessels ; Mesentery ; Ultrastructure ; Histochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Description / Table of Contents: Zusammenfassung Die ableitenden Lymphgefäße im Mesenterium des Dünndarms männlicher weißer Ratten wurden elektronenmikroskopisch und histochemisch untersucht. Elektronenmikroskopisch findet sich ein lückenloses Endothel mit reichlich pinocytotischen Vesikeln. Eine Basalmembran ist im Klappenbereich durchgehend, sonst nur bruchstückweise vorhanden. Die darunter gelegene Bindegewebsschicht (Lamina propria interna) ist sehr unterschiedlich ausgeprägt. Die lichtoptische Einteilung in muskelstarke und muskelschwache (klappennahe) Abschnitte des Lymphangions läßt sich elektronenmikroskopisch bestätigen. Die zahlreichen membrannahen Vesikel der Muskelfasern sind bei Kontraktion in zahnartigen Fortsätzen angereichert. Auch beim Normaltier treten sog. „aktivierte“ Muskelzellen auf. Osmiophiles Material ist nach Fettfütterung zwischen den Muskelzellen und in der Lamina propria interna der Gefäßwand vorhanden, nicht dagegen in den Klappen. Der Kontakt zwischen den Muskelzellen erfolgt mittels fingerartiger Fortsätze. Endothel und Klappen sind frei von nervösen Elementen. Nervenendigungen und Axone sind zwischen den Muskelfasern nicht zu beobachten, hingegen ganz selten Ganglienzellen. Histochemisch sind im Endothel starke Aktivitäten der sauren Phosphatase und der Monoaminooxydase nachzuweisen, auch unspezifische Esterasen, ATP-ase sowie verschiedene Dehydrogenasen sind vorhanden. Cholinesterase, Cholindehydrogenase und alkalische Phosphatase fehlen. In der Media sind unspezifische Cholinesterase, unspezifische Esterasen, ATPase, Monoaminooxydase, Succinodehydrogenase und NAD-Diaphorase nachweisbar. Im einzelnen kann die Stärke der Aktivität einem bestimmten Abschnitt (muskelstark/muskelschwach) des Lymphangions zugeordnet werden. Damit ist eine Einteilung der Lymphangione in klappentragende und muskelmanschettenhaltige Anteile auch histochemisch möglich. Im Gegensatz zur Adventitia der Blutgefäße gibt die der Lymphgefäße keine Reaktion auf alkalische Phosphatase. Die dort reichlich vorhandenen Mastzellen sind Naphthol-AS-D-chloracetat-esterase positiv.
    Notes: Summary The large lymphatic vessels in the mesentery of male white rats were investigated with ultrastructural and histochemical methods. Electron micrographs show an uninterrupted simple endothelial layer, the individual cells of which are rich in pinocytotic vesicles. A distinct continous basement membrane is to be found only in the region of the valves, otherwise it is lacking over wide parts of the vessel wall. The so-called lamina propria interna differs greatly in its extent. Electron microscopy confirms the subdivision of the lymphangion into segments rich in muscle cells and others (in the area of the valves) which are less rich in them. Muscle cells contain numerous vesicles in close connection with the cell membrane which in contracted cells are to be found predominantly in toothlike projections. Also in the normal rat, so-called “activated” muscle cells are to be found. After a meal rich in fat, osmiophilic material can be seen between the muscle cells and in the lamina propria interna, however, not in the valves. Muscle cells are in contact with each other by finger-like processes. The endothelial layer and the valves are lacking nervous elements. There are no nerve endings and no axons between the muscle cells, but very rarely ganglion cells can be found. Histochemically, strong activities of acid phosphatase and MAO have been demonstrated in the endothelial layer. Unspecific esterases, ATP-ase and various dehydrogenases are also present, while cholinesterase, cholindehydrogenase and alkaline phosphatase are lacking. In the media, unspecific esterases, unspecific cholinesterase, MAO, succinodehydrogenase and Naddiaphorase can be found. The intensity of enzymatic activities can be correlated to specific segments of the lymphangion. It is, therefore, possible to distinguish by histochemical methods the valve areas, which are poor in muscle cells, from the muscle-cuffs. In contrast to the blood vessels, the adventitia of the large lymphatics is alkaline-phosphatase negative. The mast cells, abundant in the adventitial layer, show α-Naphthol-AS-D-chloroacetate-esterase activity.
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 101 (1969), S. 401-407 
    ISSN: 1432-0878
    Keywords: Myriapoda ; Kidney ; Ultrastructure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Description / Table of Contents: Zusammenfassung Die Feinstruktur der Maxillarnephridien von Scutigerella immaculata Newport mit ihren drei Abschnitten Sacculus, Tubulus und Ausführgang wurde untersucht. Die Zellen des Sacculus sind typische Podocyten, an denen eine Ultrafiltration ablaufen kann. Möglicherweise wird die Filtration durch einen den Sacculus umgebenden Muskel unterstützt. Die Zellen des Tubulus zeigen basale Einfaltungen und im proximalen Teil auch Mikrovilli. Sowohl im Tubulus als auch im Ausführgang, dessen Zellen ebenfalls basale Einfaltungen aufweisen, werden Reabsorptionsprozesse vermutet.
    Notes: Summary The fine structure of the maxillary kidney of Scutigerella immaculata Newport (Symphyla) has been investigated. It may be compared with segmental organs of other Arthropoda having an end-sac which forms a primary urine by ultrafiltration. The filtration may be supported by a muscle surrounding the end-sac. The tubular part of the nephridium and the efferent duct show structures which may be involved in reabsorption.
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  • 11
    ISSN: 1432-0878
    Keywords: Oogenesis ; Nuclear-Cytoplasmic relationships ; Microtubules ; Ultrastructure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary For a limited period during the oogenesis of Protopterus, blebs of the perinuclear cistern contain, in addition to other inclusions, a special kind of microtubular elements. Most of these blebs face parts of multiple nucleolar bodies that extend toward and make contact with the inner nuclear membrane. The microtubular lumen contains a finely dispersed material of moderate electron density which seems to be in contact with this nucleolar material. Aside from these intracisternal structures there are, within both the perinuclear cytoplasm and the nucleoplasm, similar microtubular arrays without apparent connection with the nuclear envelope. These are either enclosed by membranes derived from those of the envelope or unconfined, having escaped through breaks in their respective bounding membranes. Extracisternal tubules are presumed to have passed their period of putative functional activity and to be undergoing a process of regression and subsequent disintegration. Among possible roles attributable to the intracisternal microtubular apparatus are the following: (1) It may serve for the transport of special nucleolar components to the cytoplasm, possibly to be incorporated in the matrix of developing perinuclear mitochondria; (2) it may provide openings in the nuclear membranes for the direct passage of particulate elements between nucleus and cytoplasm; (3) it may be instrumental in the breakdown of parts of the nuclear envelope prior to its restitution during the subsequent phase of oogenesis.
    Type of Medium: Electronic Resource
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  • 12
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 102 (1969), S. 570-593 
    ISSN: 1432-0878
    Keywords: Neuroendocrine structures ; Gastropods ; Ultrastructure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Studies of possible neuroendocrine structures in the pulmonate gastropod Helisoma tenue show that cerebral fuchsinophilic neurons with electron-dense granules (mean diameter 1,500 Å) apparently release their secretory content in an “intercerebral commissure neurohemal area” near the mediodorsal bodies (MDB) or in the “median labial nerve neurohemal area”. The MDB cells have axon-like processes which branch and end at the cerebral surface, separated by a thin capsule from the cerebral fuchsinophilic cells. The presence of granules (mean diameter 800 Å) in the terminals of the MDB cells suggests cell body origin, distal transport and release of the granular secretory material. The secretory product may have an influence on cerebral fuchsinophilic neurons. Electron microscopy reveals the presence of granules of different sizes and densities in expanded neurites at the periphery of the intestinal nerve of the visceral ganglion which may indicate the presence of a neurohemal area. However, the granules in the intestinal nerve neurites and in the visceral ganglion fuchsinophilic cells are similar to granules found in the heart which also suggests that the granules may carry a neurotransmitter.
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  • 13
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 101 (1969), S. 477-509 
    ISSN: 1432-0878
    Keywords: Insects ; Proctodeum ; Cuticle ; Ultrastructure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Description / Table of Contents: Résumé L'ultrastructure de la cuticule du rectum a été étudiée chez onze espèces d'Insectes, appartenant à neuf ordres. On s'est surtout intéressé aux espèces présentant des papilles rectales; dans ce cas on distingue toujours trois types de cuticule: cuticule de l'épithélium rectal, cuticule des papilles, cuticule du ≪cadre≫ entourant les papilles. La cuticule du cadre est formée d'une masse compacte et amorphe, sclérifiée, surmontée d'une cuticuline de structure normale. Les deux autres types de cuticules possèdent une structure plus classique: épicuticule comprenant cuticuline et zone dense, et endocuticule. La cuticule de l'épithélium rectal a toujours une structure comparable à celle d'une cuticule périphérique non sclérifiée. La cuticule des papilles est plus variable, et toujours différente de celle de l'épithélium rectal. Ces différences portent sur la cuticuline, la zone dense, les filaments épicuticulaires; l'endocuticule sur les papilles montre une organisation fibrillaire moins nette, qui paraît corrélative d'une réaction positive à l'APS. Des canaux poraires n'ont jamais été observés dans la cuticule des papilles; il en existe quelquefois dans la cuticule de l'épithélium rectal. Une sous-cuticule, contenant des mucopolysaccharides acides, est présente dans certains cas dans les deux types de cuticule. Dans les espèces ne possédant pas de papilles rectales, il n'existe qu'un seul type de cuticule rectale, variable suivant l'espèce. La cuticule des papilles montre, dans certaines espèces, des dépressions superficielles, d'un diamètre voisin de 0,2 μ, réparties uniformément mais sans ordre défini (≪dépressions épicuticulaires≫). De telles dépressions s'observent aussi dans quelques espèces dépourvues de papilles (Tenebrio). Au niveau de ces dépressions, la cuticuline a une structure particulière et la zone dense est réduite. Les rapports entre structure et perméabilité de la cuticule sont discutés. On envisage en particulier les rôles respectifs de la cuticuline, de la zone dense, des filaments épicuticulaires et des dépressions épicuticulaires.
    Notes: Summary The ultrastructure of the rectal cuticle was studied in eleven species of Insects from nine orders. Special attention was given to those having rectal papillae. In such species, three types of cuticule were observed: 1) the cuticle of the rectal epithelium, 2) the cuticle of the papillae, 3) the cuticle of the border of the papillae. The cuticle of the border is made of a compact amorphous substance, which is sclerotized and covered by a typical cuticulin layer. The two other types of cuticle exhibit a more conventional organization, namely the epicuticle comprising both the cuticulin and the dense layer, and the endocuticle. The cuticle of the rectal epithelium is similar to unsclerotized external cuticle. The cuticle of the papillae is more variable and always differs from the cuticle of the rectal epithelium. Variations occur with regards to the cuticulin, the dense layer and the epicuticular filaments. The endocuticle of the papillae has a less conspicuous fibrillar structure which we believe is correlated with the PAS-positive reaction found in this endocuticle. Pore canal sometimes are observed in the cuticle of the rectal epithelium but never above the papillae. In some cases, a sub-cuticular layer containing acid mucopolysaccharids is present in the two types of cuticle. In species lacking rectal papillae, the rectal wall is covered by only one type of cuticle, the features of which vary according to species. In some Insects, the cuticle of papillae shows numerous superficial depressions, each of about 0.2 μ in diameter. These “epicuticular depressions” are uniformly distributed throughout the papillae but are not arranged in any particular pattern. We have also found such depressions in other Insects lacking rectal papillae (e.g. Tenebrio). In the epicuticular depressions, the cuticulin exhibits a modified organization and the dense layer is reduced. The relations between ultrastructure and cuticular permeability are discussed. The possible roles of the cuticulin, the dense layer, the epicuticular filaments and the epicuticular depressions are examined.
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  • 14
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    Cell & tissue research 102 (1969), S. 1-30 
    ISSN: 1432-0878
    Keywords: Pineal organ ; Columba livia ; Electrical activity ; Ultrastructure ; Sensory (?) and secretory pinealocytes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Description / Table of Contents: Zusammenfassung Direkte Belichtung oder Lichtreizung der Lateralaugen lösen im zentralen Teil der Taubenepiphyse keine elektrische Aktivität aus. Im Stielabschnitt sind dagegen kleine, durch Licht nicht beeinlußbare Dauerentladungen zu beobachten. Die Lage der Ableitungspunkte wurde durch den histologischen Nachweis der elektrolytisch gesetzten Eisenmarken bestimmt. Diese Ableitungsstellen befinden sich im Epiphysenparenchym. Ein stärkeres versilberbares Nervenbündel verläuft im Stiel der Epiphyse. Adrenerge Nervenfasern, die grün fluoreszieren, begleiten die Kapselgefäße und dringen mit diesen in das follikuläre Epiphysengewebe ein. Das Epiphysenparenchym zeigt nach Falck-Hillarp eine Gelbfluoreszenz mit umschriebenen apikalen oder basalen Anreicherungen der fluoreszierenden Substanz. Mit Reserpin kann nur ein Teil dieses Materials entspeichert werden. Elektronenmikroskopisch lassen sich in der Taubenepiphyse keine typischen pinealen Rezeptorzellen nachweisen. Regelmäßig lamellierte Außenglieder fehlen vollständig. Es finden sich lediglich cytoplasmareiche bulböse Zilien und zirkuläre Lamellenkomplexe, die in Tubuli übergehen. Die letzteren können sich mit einem dichten körnigen Material füllen. An einigen Stellen haben solche Lamellenverbände einen Zusammenhang mit keulenförmig verdickten Zilien. Diese Zone ist aber anders strukturiert als das für retinale und pineale Lichtsinneszellen charakteristische Verbindungsstück. Die Zeichen der sekretorischen Aktivität der Taubenepiphyse sind überzeugender als die für einen lichtempfindlichen Sinnesapparat sprechenden Strukturmerkmale. Ein bestimmter Typ der Pinealocyten ist reich an 800–1200 Å großen granulierten Vesikeln, die sowohl am apikalen als auch am basalen, auf die Blutgefäße ausgerichteten Zellpol angehäuft sein können. An den manchmal gelappten basalen Endfüßen sind Zeichen der Ausschleusung des Vesikelinhalts bzw. eines Materialschwundes aus dem granulierten Vesikelkern zu erkennen. Die sekretorische Aktivität der Taubenepiphyse wird mit Hinweis auf die in ihr reichlich vorkommenden 5-Hydroxyindole (Quay) und das Problem der Melatonin-Bildung diskutiert. Erörtert wird auch die Möglichkeit einer Stimulierung dieser Sekretion über den Sympathikus.
    Notes: Summary Direct illumination or stimulation with light of the lateral eyes induced no electrical activity in the central part of the pineal organ in the pigeon. In the pineal stalk, however, a train of impulses was observed that failed to respond to changes of illumination. The position of the tip of the recording electrode (iron deposit), was histologically clearly determined to be in the pineal parenchyma. A distinct nerve bundle could be traced down the pineal stalk. Adrenergic nerve fibers showing a green fluorescence accompanied pineal capsular vessels into pineal follicular tissue. Using the method of Falck-Hillarp, the pineal parenchyma showed high concentrations of yellow fluorescent material in the apical or basal parts of the pinealocytes. Only a part of the fluorescent material could be dispersed with reserpine. In the electron microscope, no typical photoreceptor cells were identified in the pineal organ. Only large bulbous cilia, and circular lamellar or tubular complexes, were observed; they sometimes contained a dense granular material. Occasionally, the lamellar complexes had a direct relation to cilia of club-shaped appearance. Signs of secretory activity were more definitive in the pigeon pineal organ than sensory structures. One type of pinealocytes contained many 800–1,200 Å diameter granular vesicles concentrated in the apical or basal (apposed to blood vessels) cell parts. At the occasionally lobulated basal end-feet, a disappearance of the content of the granular vesicles indicated a release mechanism. This secretory activity was discussed in relation to the 5-hydroxyindole content of the pigeon pineal organ (Quay) and the general problem of melatonin synthesis; also, the possibility was considered that the secretory activity may be stimulated by sympathetic nerve fibers.
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  • 15
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    Cell & tissue research 101 (1969), S. 323-337 
    ISSN: 1432-0878
    Keywords: Vitreous body ; Hyalocytes ; Three-dimensional network ; Fibers ; Ultrastructure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The vitreous body of the rat eye was studied by scanning electron microscopy. The freeze-dried specimens were either unfixed, freshly frozen or fixed and rinsed before being frozen. The vitreous body is surrounded by a coat of intercellular material covering a thin sheath of chiefly parallel fibers. The latter forms the base for a regularly organized three-dimensional network of fibers. The interfibrillar spaces are filled with ground substance and also contain a few cells. The shape of the cells varies from bipolar to polyhedronal. Their interconnected processes are usually undivided. The functional importance of this complex regular organization of the fibers and cells in the vitreous body is stressed.
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  • 16
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    Cell & tissue research 102 (1969), S. 31-39 
    ISSN: 1432-0878
    Keywords: Muscle ; Sarcoplasmic reticulum ; Ultrastructure ; Cytochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The sarcolemma and T system and the sarcoplasmic reticulum were studied in a fast acting muscle, the extraocular muscle of Fundulus grandis. The predominant morphological fiber type contained abundant glycogen, a highly developed T system with triads at the A-I junction and a well developed sarcoplasmic reticulum. The numerous tubular profiles of T system and sarcoplasmic reticulum with their characteristic contents made this fiber especially suitable for cytochemical investigation. Revel's thorium dioxide technique for the ultrastructural localization of tissue polyanions was applied to thin sections of extraocular muscle. The results confirmed an earlier report by Goldstein and Philpott on fish branchial muscle. The polyanionic material was associated with the sarcolemma, the T system and the sarcoplasmic reticulum of these fibers. Both the distribution and the amount of polyanionic substance associated with these physiologically important membrane systems support the idea that the reactive material serves as an anionic substrate for binding cationic calcium.
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  • 17
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    International Journal of Quantum Chemistry 3 (1969), S. 131-139 
    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 analytical approximation for the hypersurface E (pr-approximation) is given using the two- and three-center-functions pλμ and rμνλ, which is valid for any number N of atoms and is invariant with respect to the number of centers in its analytical structure (rule of construction). This is valid too if N is reduced either by the association of atoms or by transitions to infinity. pλμ can be fixed by two-center-systems. But rμνλ is still free except for the fulfilling of some simple requirements. The rule of construction proposed for E is an example for using so-called analytical computers.
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  • 18
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    International Journal of Quantum Chemistry 3 (1969), S. 149-167 
    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 general formulas which are convenient for cluster analysis of a configuration interaction wave function are presented. These formulas are then used for cluster analysis of the “complete” configuration interaction wave functions of the π-electronic models of benzene and butadiene obtained with a semiempirical method of the Pariser-Parr-Pople type using three different parameterizations. For butadiene the calculations are carried out with Hückel, Hartree-Fock, and Brueckner molecular orbitals. The results clearly indicate that Sinanoǧlu's statement [1, 2], concerning the relative unimportance of the linked parts of the tetraexcited state coefficients in the ci expansion, is justified for these delocalized systems.
    Additional Material: 5 Tab.
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  • 19
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    International Journal of Quantum Chemistry 3 (1969), S. 219-224 
    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: Some calculations are presented on the hydrogen bond using a perturbation theory approach. Results confirm indications of earlier work that perturbation theory is capable of giving a reasonable description of hydrogen bonded systems.
    Additional Material: 1 Ill.
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  • 20
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 21
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    International Journal of Quantum Chemistry 3 (1969) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 22
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    International Journal of Quantum Chemistry 3 (1969), S. 297-301 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The expansion of the wave function for the 23S state of the two-electron atom in the neighbourhood of the singularity at r1 = r2 = 0 is considered. The restrictions imposed on the variational functions by this expansion are discussed. For the 23S state of He, Li+, N5+ the behaviour of the variational function based on the Fock expansion in the neighbourhood of this singularity is investigated. The agreement of the variational coefficients with the theoretical coefficients is satisfactory. The calculated values of E and 〈δ(r2)〉 for He, Li+, N5+ are given.
    Additional Material: 1 Tab.
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  • 23
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    International Journal of Quantum Chemistry 3 (1969), S. 317-325 
    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 of calculating the energy of the long-range interaction between atoms and charges is presented. Simplification of the solution of the perturbation equations is achieved by a formal use of the “Double-Perturbation Method”. Numerical results for the energies of the 2pσ state of HeH+2 are obtained.
    Additional Material: 1 Tab.
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  • 24
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    International Journal of Quantum Chemistry 3 (1969) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 25
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    International Journal of Quantum Chemistry 3 (1969), S. 445-483 
    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 earlier analysis of the canonical form of a pair of invertible operators obeying the exchange rule \documentclass{article}\pagestyle{empty}\begin{document}$$ AB = \omega BA $$\end{document} is extended to cover a set of operators, between each pair of which a relation of this type exists; and for which a power of each operator is the unit matrix. Such relations define a system which may be regarded as a generalization of the Dirac matrices of relativistic quantum mechanics. We concentrate upon the group theoretic aspects of such a system and its matrix representations. Applications arise from the fact that all projective representations of finite abelian groups take the form of a Dirac Group. In particular, the representations of the magnetic space groups, which are projective representations of the lattice groups, arise in this manner.
    Additional Material: 6 Tab.
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  • 26
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    International Journal of Quantum Chemistry 3 (1969), S. 13-15 
    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.
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  • 27
    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 π-electronic properties of furan, oxazole, benzofuran, benzoxazole, anthranil, and dibenzofuran are calculated by the semiempirical self-consistent-field molecular orbital method. A single set of parameters is found which satisfactorily reproduces the π → π* electronic transition energies and other π-electronic properties.
    Additional Material: 1 Ill.
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  • 28
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    International Journal of Quantum Chemistry 3 (1969), S. 67-71 
    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: Alternatives to the Mulliken method of partitioning the overlap charge density in self-consistent charge molecular-orbital calculations are examined. It is found that more realistic methods may lead to significantly different self-consistent charges, and different ordering of the electronic energy levels.
    Additional Material: 2 Tab.
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  • 29
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    International Journal of Quantum Chemistry 3 (1969), S. 621-634 
    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: Generalizing the method of Hirschfelder, Curtiss and Bird for the calculation of the polarizability of molecules, we have calculated both the diagonal and off-diagonal polarizability tensor elements of the nucleotide bases and base pairs. In the course of calculations also the components of the permanent dipole moments have been computed for these systems.On the basis of the results obtained we have determined also the critical field strengths necessary to break off a base pair and thus to induce the unwinding of the DNA double helix. According to the data obtained, a field strength of the order 108 V/cm can induce the unwinding of DNA if its direction lies in the plane of the base pairs.
    Additional Material: 3 Tab.
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  • 30
    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 spectrum of biphenylene has been studied theoretically. The investigation is based on the semi-empirical LCAO SCF MO method with various degrees of approximations. The results have been analysed with regard to the following two factors: (a) The difference in effective electronegativity between the carbon atoms in the four-membered ring and the other carbon atoms in the molecule. (b) The inclusion of doubly excited configurations in the description of the π-electronic molecular states. The theory satisfactorily interprets the excitation energies and the nature of the electronic transitions. The predictions are particularly affected by the inclusion of the doubly excited configurations. On the basis of these results, the empirical parameters used are discussed.
    Additional Material: 4 Ill.
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  • 31
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    International Journal of Quantum Chemistry 3 (1969), S. 73-78 
    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 adiabetic theory of spin lattice relaxation is proposed. It is shown that if one takes account of the adiabatic adaptation of the electrons to the motion of the ionic complex the motor of the relaxation is not the crystalline potential modulation but the fluctuation of the effective magnetic field produced by the complex near the paramagnetic system.
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  • 32
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    International Journal of Quantum Chemistry 3 (1969), S. 107-113 
    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 natural orbital representation and optimizing the exponents in the Slater-type orbital basis, configuration interaction type wave functions for the helium atom are given which combine compactness and high accuracy.
    Additional Material: 5 Tab.
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  • 33
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    International Journal of Quantum Chemistry 3 (1969), S. 141-143 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 34
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    International Journal of Quantum Chemistry 3 (1969), S. 185-194 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Polarization is shown to play a non-negligible role in two properties of the ground state of benzene-iodine type complexes: their dipole moment, and the halogen infrared spectrum. These results, compared with preceding results concerning π-π complexes, suggest that the ground-state properties of charge-transfer complexes should not be interpreted exclusively by the usual resonance mode.
    Additional Material: 2 Ill.
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  • 35
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    International Journal of Quantum Chemistry 3 (1969), S. 225-230 
    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 zero-field splitting parameters D, E, and D* are calculated theoretically for four phenyl naphthalenes. Esr measurements show that the theoretical calculations are in good agreement with experiment. Comparison of the theoretical and experimental results gives some insight into the geometry of these molecules in their lowest triplet state.
    Additional Material: 2 Tab.
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  • 36
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The quantum theory of the Faraday effect or magnetic rotatory power is set up for diamagnetic molecules and is based upon a variation-perturbation method which, unlike the usual Dirac perturbation theory, needs only the knowledge of the wave function ψ0(0) of the ground state of the non-perturbed molecule. The principle of this theory includes in the expression of the perturbed wave function, vectors which characterize the contribution of the different fields of perturbation. The quantities which descríbe the Faraday effect, obtained from the calculation of the electric and magnetic macroscopic dipole moments, are expressed from ψ0(0) and the vectors precedently introduced. They are determined by a variation calculus.
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  • 37
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    International Journal of Quantum Chemistry 3 (1969), S. 503-511 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ground state wave-function of a two electrons atom may be represented to any accuracy by a 1S projected Slater determinant built on hypercomplex spin-orbitals.
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  • 38
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    International Journal of Quantum Chemistry 3 (1969), S. 535-535 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 39
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    International Journal of Quantum Chemistry 3 (1969), S. 553-568 
    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: Single-exponential functions of the forms 1s̄ = 1s, 2s̄ = N1(2s + b1s + a3s), 2p̄ = N2(2p + c3p) are introduced as an alternative to the Slater orbitals 1s, 2s, 2p for the atoms of the first period. The orbitals are intended for molecular calculations and the parameters a and c should be chosen in order to make the basis consistent with a given preliminary description of the molecule: see Part I, G. Del Re, Intern. J. Quantum Chem. 1, 293 (1967), but, first of all, a study of their behavior in atomic systems is necessary. Therefore orbital exponents and total atomic energies are determined by optimization: the promotion coefficients a and c are zero for best-atoms and the functions become strictly hydrogen-like orbitals. Comparisons are allowed with Slater's, Roothaan's, Ransil's and SCF orbitals.Given promoted 2s̄ and 2p̄ orbitals on carbon atoms in a carbon-carbon sigma bond, we fix the coefficient a and c in order to obtain one center sp orbitals orthogonal to one another. These are discussed, mapped and compared with the two center hybrids obtained by the Löwdin orthogonalization.
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  • 40
    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: Procedures are presented which are expected to produce good numerical lower bounds to eigenvalues for Hamiltonians having continuous spectra. Further, it is observed how these lower bounds can be utilized in other estimation methods.
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  • 41
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general formalism is presented for the determination of the optimum natural orbitals within the various strongly orthogonal geminals of a wavefunction describing a 2N-electron closed-shell molecule or atom. The relationship to Hartree-Fock-Roothaan theory is established; the algorithm that is developed is quadratically convergent to the desired result, and does not ignore off diagonal Lagrangian multipliers, or require an infinite series of 2 × 2 orthogonal transformations of the original basis.
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  • 42
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    International Journal of Quantum Chemistry 3 (1969), S. 711-722 
    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 generalized algebraic eigenvalue problem (A - λB)x = 0 arises in the use of the variation method in quantum mechanics. If, within the limitations of the computer word-length, the basis set used to expand the trial wave function is linearly dependent, the matrix B becomes singular. Three different algorithms designed to deal with this difficulty have been investigated, paying special attention to the problem of identifying which members of the basis set are effectively linearly dependent. The advantages and limitations of each method are discussed.
    Additional Material: 1 Tab.
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  • 43
    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 Rayleigh-Schrödinger perturbation formalism, expressions are obtained for the nth order energy and the nth order wave function. No restrictions are placed on the degeneracy of the state or the order of perturbation in which the degeneracies are resolved. By the use of suitable operators, the formulae are expressed in compact form.
    Additional Material: 2 Ill.
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  • 44
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    International Journal of Quantum Chemistry 3 (1969), S. 823-849 
    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 long range intermolecular forces in terms of the interaction energies between two conjugated molecules are computed and discussed for the cases: (a) a point charge and ethylene, (b) two ethylene molecules, (c) two hexatriene molecules, (d) two benzene molecules, (e) two naphthalene molecules, and (f) two polar merocyanine molecules. The calculations are based on Buckingham's theory of long range intermolecular forces and the author's values for multipole moments and polarizabilities presented previously. The advantage of the treatment is: asymmetric molecules are correctly described and the intermolecular potential is better approximated than by the usual dipole approximation.
    Additional Material: 17 Ill.
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  • 45
    Electronic Resource
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 46
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    International Journal of Quantum Chemistry 3 (1969), S. 781-793 
    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: Radiation damping of three atoms in a radiation field is studied for both a linear and closed-chain configuration. One atom of the system is initially excited. Use is made of the Heitler-Ma perturbation procedure up to second order. The discussion is developed in terms of the symmetry of the interactions within the system. The interactions arising from dipole transitions perpendicular to the plane of the closed chain are shown to be similar to the interactions in a two-atom system, and the results are extended to cover larger rings.
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  • 47
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    International Journal of Quantum Chemistry 3 (1969), S. 1064-1066 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 48
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    International Journal of Quantum Chemistry 3 (1969), S. 1-2 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 49
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    International Journal of Quantum Chemistry 3 (1969), S. 45-56 
    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 configuration interaction method has been applied to the H2 and H3 systems. The effect of increasing the size of the atomic Slater-type orbital basis has been studied. A minimization procedure with respect to orbital exponents has been carried out.
    Additional Material: 4 Ill.
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  • 50
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    International Journal of Quantum Chemistry 3 (1969), S. 93-105 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The rotational projection operator previously introduced [12] serves here to build up an explicit formula for the non-relativistic energy associated with a spin-projected determinant. Corresponding orbitals are used throughout, and interchange of configuration space and Euler angles integrations provides rapidly an energy expression previously obtained either by use of Löwdin's projector (via first- and second-order density matrices (8)) or by mixed space and spin permutation operator (GF method (9)).
    Additional Material: 2 Tab.
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  • 51
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    International Journal of Quantum Chemistry 3 (1969), S. 893-901 
    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 protonic conductivity in ice crystals is considered within the framework of strong coupling developed earlier by the present authors for semiconductors with narrow bands and strong coupling of electrons with phonons. The generalization for a two-band model is developed. The model used is the one described by Gosar and Pintar, the principal feature of which is the concept of the protonic conduction bands. The analytical expression for the protonic mobility is given. The results of the theory are in qualitative agreement with the experimental data.
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  • 52
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    International Journal of Quantum Chemistry 3 (1969), S. 931-943 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An extended method of calculation for two shells of atomic electrons, based upon the use of non-orthogonal radial orbitals, is presented. The rules for going over from the radial integrals of the ordinary method of calculation to the linear combinations of radial integrals of the extended method of calculation are given. The numerical calculations are carried out for the ground states of lithium- and beryllium-like atomic systems.
    Additional Material: 2 Tab.
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  • 53
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    International Journal of Quantum Chemistry 3 (1969), S. 1013-1025 
    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: All-electron SCF-LCAO-MO computations for diazomethane, ketene and allene are presented. The basis functions are contracted Gaussian orbitals. Theoretical results are discussed and related to available experimental data.
    Additional Material: 3 Ill.
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  • 54
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    International Journal of Quantum Chemistry 3 (1969), S. 1055-1058 
    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.
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  • 55
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    International Journal of Quantum Chemistry 3 (1969), S. 1067-1068 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 56
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    International Journal of Quantum Chemistry 3 (1969) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 57
    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 determination of the virtual orbitals for configuration interaction is described. This method is a generalization of the one used by Watson in 1960 for the ground state of the beryllium atom. The important point in the method is to complete the set of functions used successively. As an illustration the method is applied to the ground state of the beryllium atom. The method seems to be efficient.
    Additional Material: 6 Tab.
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  • 58
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    International Journal of Quantum Chemistry 3 (1969), S. 57-66 
    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: Variational upper and lower bounds for the overlap between an approximate and the true wave function are proposed, and it is shown that the error bounds introduced recently by Gordon are special cases of the variational formulas.
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  • 59
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    International Journal of Quantum Chemistry 3 (1969), S. 79-92 
    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 π-electron distributions, spin densities, and energies of the first triplets of the nucleotide bases, uracil, thymine, cytosine, adenine, and guanine, were investigated in various semiempirical approximations. Results are presented for calculations using the semiempirical form of the closed-shell SCF configuration interaction method, of the different orbitals for different spins (unrestricted Hartree-Fock) treatment, with and without spin projection, and of the Roothaan's open-shell procedure.
    Additional Material: 1 Ill.
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  • 60
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    International Journal of Quantum Chemistry 3 (1969), S. 635-650 
    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: Iterative methods for the calculation of the lowest eigenvalue and the corresponding eigenvector are derived from the partitioned Schrödinger equation in matrix form. While they have a formal similarity to the Brillouin-Wigner perturbation expansion, they converge for a much wider class of matrices. The double iteration methods (DIM and DIMA) lead to a series of upper and lower bounds to the desired lowest eigenvalue in accordance with Löwdin's bracketing theorem and can be used in a strategy which insures convergence to the solution for arbitrarily large perturbations. A much more efficient single iteration method (SIMA) produces the proper solution even for numerically very ill-conditioned matrices (large offdiagonal elements and small separation of the diagonal elements from the lowest). An important feature of the iterative methods is their insensitivity toward roundoff errors which makes them especially suited for very large matrices, where direct diagonalisation, for example by the Jacobi method, is impracticable.
    Additional Material: 1 Ill.
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  • 61
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    International Journal of Quantum Chemistry 3 (1969), S. 699-710 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A generalization of a theorem on off-diagonal hypervirial relations is obtained and is used to demonstrate when to expect exact solutions of eigenvalue problems using the hypervirial method. Links are established between the hypervirial method and other approximation methods. The harmonic oscillator and hydrogen atom problems are given as examples.
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  • 62
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    International Journal of Quantum Chemistry 3 (1969), S. 750-750 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 63
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    International Journal of Quantum Chemistry 3 (1969), S. 1001-1012 
    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 mirror reflection symmetry which consists in the correlation of the substitution j → -j -1 with the reflection of the coordinate system and of m → -m with the reflection of the space with respect to the xy-plane has been applied to the quasi-spin formalism. The phases of the wave functions of the shell of equivalent atomic electrons treated as partially filled, as they relate to those when the same shell is treated as almost filled, have been established. The mirror reflection symmetry has been generalized for the supplementary quantum numbers used for distinguishing the terms of the same kind. The phases of the coefficients of fractional parentage of almost filled shell enabling us to determine them from those of partially filled shell have been specified. Corresponding phase relations for the matrix elements of operators have also been considered.
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  • 64
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    International Journal of Quantum Chemistry 3 (1969), S. 1058-1061 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 65
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    International Journal of Quantum Chemistry 3 (1969), S. 749-749 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 66
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    International Journal of Quantum Chemistry 3 (1969), S. 751-751 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 67
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    International Journal of Quantum Chemistry 3 (1969), S. 767-780 
    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 explicit form of a projection operator constructed from a linearly dependent set is found. The relationships with canonical orthonormalization and with the cofactor matrix of the set's metric matrix are discussed. Similar expressions are obtained for the inner projection of a positive definite operator using a linearly dependent set.
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  • 68
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    International Journal of Quantum Chemistry 3 (1969), S. 269-287 
    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: 6 Ill.
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  • 69
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    International Journal of Quantum Chemistry 3 (1969), S. 327-347 
    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: This paper examines the relationship between the topographical features of a molecular charge distribution and the kinetic energy of the system. Specifically, the spatial contributions to the kinetic energy are related to the Laplacian of the total charge density and to the gradients of the natural-orbital densities. It is concluded that a necessary requirement for molecular stability is the existence of a net negative curvature for the molecular charge distribution in the internuclear region. It is shown that the charge density accumulated in the internuclear region of a stable molecule is distributed in such a way as to keep the accompanying increase in the kinetic energy to a minimum. A comparison of the contributions to the kinetic energy from the atomic and molecular charge distributions indicates that in the formation of a stable molecule the contribution from the molecular charge density in the binding region is decreased relative to that of the atoms.
    Additional Material: 4 Ill.
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  • 70
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    International Journal of Quantum Chemistry 3 (1969), S. 489-492 
    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 evaluation of the Fourier transform of two-center functions is presented.
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  • 71
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    International Journal of Quantum Chemistry 3 (1969), S. 513-521 
    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 translation is made of spin projection methods into the language of second quantization. This leads to a new formula for the Sanibel coefficients and expressions convenient to use for automatic calculation of spin projections.
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  • 72
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    International Journal of Quantum Chemistry 3 (1969), S. 537-551 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of evaluating the long range terms (electrostatic, polarization, dispersion) of the interaction energy between molecules at intermediate distances (i.e. distances of the order of magnitude of the molecular dimensions) is considered. Instead of being approximated by its dipole part, the exact interaction Hamiltonian is treated as proposed by Longuet-Higgins [11], i.e. the matrix elements are interpreted as electrostatic interactions between state and transition charge distributions. These charge distributions are approximated in a systematic way by sets of point charges (localized on the atoms) or sets of dipoles (localized on the bonds). The various contributions to the energy may then be expressed in terms of atomic net charges and bond polarizabilities. More refined approximations of the charge distributions could be used and correspondingly improved formulae could be derived: as an example, a formula for the σ-π dispersion energy is derived, where the σ charge distributions are approximated by bond transition dipoles (leading to σ bond polarizabilities in the final formula) while the π charge distributions are approximated by atomic charges.
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  • 73
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    International Journal of Quantum Chemistry 3 (1969), S. 1061-1064 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 74
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    International Journal of Quantum Chemistry 3 (1969), S. 881-887 
    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 ethylene molecule has been investigated by means of the General SCF-MO-LC(LCGO) Program System for 12 different nuclear positions, taking all electrons into account. The equilibrium distances and angles as well as all force constants of the totally symmetric vibrations with the corresponding frequencies have also been calculated.
    Additional Material: 4 Ill.
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  • 75
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    International Journal of Quantum Chemistry 3 (1969), S. 983-999 
    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: Semi-empirical calculations of the π-band structure of planar and three-dimensional graphite are described. Special attention is given to the significance of band parameters. The theoretical results are in good agreement with experiment.
    Additional Material: 15 Tab.
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  • 76
    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: Expressions of the matrix elements of the spin-other-orbit and spin-orbit interactions for the various multiplets of all the states of ƒ2- and ƒ3-electron configurations are reported and used to evaluate the Hartree-Fock values of these interactions in the neutral atoms Ce(4ƒ2), Pr(4ƒ3), Ho(4ƒ11) and Er(4ƒ12). The required values of the spin-spin parameters M(K)s, and the spin-orbit parameter ζ for these atoms were obtained using numerical Hartree-Fock wave functions.
    Additional Material: 2 Tab.
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  • 77
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    International Journal of Quantum Chemistry 3 (1969), S. 1069-1070 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 78
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    International Journal of Quantum Chemistry 3 (1969), S. 17-24 
    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.
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  • 79
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    International Journal of Quantum Chemistry 3 (1969), S. 25-32 
    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 calculating wave functions for an electron-nucleon system by a variational method originally suggested by Born and Oppenheimer [1] is rigorously investigated. As an application we sketch the calculation of a simple nonadiabatic wave function for the system.
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  • 80
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    International Journal of Quantum Chemistry 3 (1969), S. 246-246 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 81
    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: Methyl groups in flavins are best treated by the group-orbital approximation. The pseudo-heteroatom approximation overestimates methyl hyperconjugation with the Pariser-Parr-Pople SCF-MO method. Singlet π → π* transition energies are calculated by various MO methods with differing degrees of sophistication, and the results from the P—P—P method agree reasonably with the experimental values. 2- and 4-thioflavin analogs are also treated satisfactorily. The effects of position and number of the methyl groups on the spectra of flavins are described in detail. Rough estimates of the n → π* energies of flavins suggest that the lowest singlet excited state is (π, π*), consistent with the fluorescence and phosphorescence polarization data.
    Additional Material: 3 Ill.
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  • 82
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    International Journal of Quantum Chemistry 3 (1969), S. 349-370 
    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 convergence radius of the series expansion for the energy of H2+ in the δ-function model (in terms of the perturbation parameter μ/λ, where μ is the charge of the perturbing nucleus and λ the fixed charge of the other nucleus) is investigated. A lower bound of this convergence radius (possibly equal to it) previously defined by Robinson [5] is studied analytically as a function of the internuclear distance R and computed numerically. The results differ strikingly from those previously obtained by Robinson who used a simplified but poorer lower bound: in contrast with this poorer bound, the one studied in the present paper is larger than for I every R, from which fact it may be concluded that, contrary to Robinson's previous result, the series expansion of the energy, in the δ-function model under consideration, still converges when μ = λ for every R.
    Additional Material: 4 Ill.
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  • 83
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 123-130 
    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 first part of this paper gives an introduction of different kinds of atomic associations. Furthermore it will be shown that partial systems of united atoms are not only described by their nuclear-charge number, but additionally by their number of electrons. Both characteristics of a partial system of atomic associations may lead to an apparent multiple-valuedness in the transitions between atomic associations. It is shown that the multiple-valuedness of the atomic associations can be understood and eliminated within the Born-Oppenheimer-approximation, which leads to the concept “energyhypersurface”. An example is given by the system {He, H, H, H}+.
    Additional Material: 2 Ill.
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  • 84
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 85
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 195-204 
    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 a variational principle proposed by Hall [1] is shown to be a minimum principle for coulombic systems. Into this principle it is possible to admit a larger class of trial wave functions than is possible in the conventional variational treatment, including wave functions with discontinuities. It is further shown that the upper bounds given by this treatment are always at least as good as that given by the Rayleigh-Ritz method.The theory is then applied to the hydrogen atom and upper bounds to the energy are calculated for various “cutoff” wave functions. It is usually possible to define an optimum “cut off” distance which minimizes the upper bound.
    Additional Material: 1 Ill.
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  • 86
    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: Polarization tensors are discussed in terms of their intrinsic symmetry group which is a direct product of the point group and the subgroup of the permutation group relevant to the experiment. The study of these latter groups is simplified by use of the isomorphism with certain point groups and permutations of suffixes can be visualized by rotations and reflections of the vertices of various objects in space. The approach unites the previous treatments and provides a means of constructing the bases for the irreducible tensor components. The difficulties introduced by Laplace's equation are explained and the information obtainable from induced birefringence experiments (Kerr and Cotton-Mouton effects) discussed for various systems.
    Additional Material: 13 Tab.
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  • 87
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 247-247 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 88
    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: Several classes of functions related to the Gaussian have been used with success as basis sets for the representation of atomic and molecular orbitals.We have compared the representation of a hydrogen 1s orbital by a sum of Gaussian lobe functions with its expansion in eigenfunctions of the three-dimensional isotropic harmonic oscillator. The lobe functions are shown to achieve better expectation values of the energy, with fewer terms. The lobe functions have the further computational advantage of not containing high powers of the radius.It is concluded that the lobe functions are a superior basis set for use in calculations of the electronic structure of atoms and molecules.
    Additional Material: 2 Tab.
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  • 89
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 373-376 
    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
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  • 90
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 371-373 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the familiar Temple, Stevenson-Crawford, and Weinstein lower bound formulas for eigenvalues are consequences of a much stronger general lower bound formula and the weak “Eckart criterion” for the overlap of the approximate and true wave functions.
    Additional Material: 1 Ill.
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  • 91
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    International Journal of Quantum Chemistry 3 (1969), S. 397-415 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two-center one-electron integrals needed in certain molecular correlated wave function calculations, using one-center expansion approximation, have been studied. The form of the basic correlated function used in this study is \documentclass{article}\pagestyle{empty}\begin{document}$$ h(r_{12}) = r_{12}^n e^{ - \zeta r_{12} } $$\end{document} The parent integral is expressed in terms of an angular integral, and an auxiliary radial integral depending upon the variables r1, r2, and r12. Several analytical formulas, and a recursive formula are derived for the auxiliary integral, and other related integrals. All these formulas are given in computationally useful forms. Logical flow charts and FORTRAN programs were constructed for computing the basic integrals discussed in the paper. Numerical values of some integrals, thus obtained, are tabulated for comparisons.
    Additional Material: 1 Tab.
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  • 92
    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 have studied the validity of the traditional model of a dimer that has been treated exactly by Merrifield and Fulton and Gouterman, solving the vibronic coupled equations by a numerical method. This model takes into account the modification of the nuclear equilibrium configuration, but it neglects the variation of the force constant when the monomer is electronically excited from the fundamental to a given excited state (the corresponding electronic potentials are both considered as harmonic). We have shown by inspection of the absorption and fluorescence spectra calculated by solving the vibronic equation exactly that the variation force constant cannot be neglected, even if it is weak, particularly in the weak coupling region. The weak, intermediate and strong coupling criteria have been deduced, for the model studied, by examination of the dimeric electronic potential surfaces for different cases of intermolecular interactions.
    Additional Material: 6 Ill.
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  • 93
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    International Journal of Quantum Chemistry 3 (1969), S. 485-487 
    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 emphasized that for the theoretical consideration of many problems of defect centers in crystals (especially of problems which need the correct asymptotic behavior of the wave functions) the semiempirical approach can be effective. As an example the spontaneous radiative time decay of the excited F-center in alkali halides is calculated by using the experimental energies of absorption and emission bands.
    Additional Material: 1 Tab.
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  • 94
    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: Pauling's formulas for the calculation of matrix elements for valence bond functions are derived using a simple substitutional process. The results generalize and simplify the formulas. In particular, the formulas do not depend upon orthogonality of atomic orbitals nor upon the nature of the choice of bond structures (canonical or not). The results are particularly adaptable to automatic computation.
    Additional Material: 1 Ill.
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  • 95
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 593-610 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The general formalism of the variational theory of the Faraday effect established in the first part of this paper is now applied to the actual computation of the Verdet constant of the hydrogen molecule, of water and of some saturated hydrocarbons. The numerical results have a correct order of magnitude and even, for hydrogen, are rather close to the experimental value.
    Additional Material: 2 Ill.
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  • 96
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 493-501 
    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: Expansions in terms of the spherical coordinates of two particles are given for the interparticle distance and its inverse. The expansions are characterized in that each term is a product of analytical one-variable functions. While it is possible to find acceptable expansions for r12, those obtained for r12-1 exhibit extremely slow convergence, unacceptable for practical use. The same objections must be raised against related expansions of multi-centered molecular integrals.
    Additional Material: 3 Tab.
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  • 97
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    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 98
    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: This article gives pointwise bounds for the wave functions of one-electron molecular systems.
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  • 99
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 115-121 
    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 wave function of the HeHHe+ molecule has been calculated by means of the GENERAL SCF-MO-LC(LCGO) PROGRAM SYSTEM, taking all four electrons into account. The calculations were carried out for a number of linear equidistant, linear non-equidistant, and bent nuclear arrangements. The minimum energy of -5.7930 a.u. was found for a linear equidistant configuration with a He—H distance of 0.939 Å. The corresponding ionization energy was 37.9 eV. An estimation of the energy of formation of HeHHe+ from HeH+ and He based on SCF-calculations on HeH+ and He gave 7.9 kcal/mole. The frequencies of the normal vibrations were calculated.
    Additional Material: 2 Tab.
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  • 100
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    International Journal of Quantum Chemistry 3 (1969), S. 145-145 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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