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  • Articles: DFG German National Licenses  (989)
  • 1965-1969  (989)
  • 1969  (513)
  • 1968  (476)
  • Life and Medical Sciences  (777)
  • Atomic, Molecular and Optical Physics  (186)
  • Electron microscopy
  • pharmacokinetics
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  • Articles: DFG German National Licenses  (989)
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Years
  • 1965-1969  (989)
Year
  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Anatomy and embryology 129 (1969), S. 109-127 
    ISSN: 1432-0568
    Keywords: Embryology ; Enzyme histochemistry ; Electron microscopy ; Small intestine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The histochemical activity of alkaline (AlPh) and acid phosphatases (AcPh), adenosine triphosphatase (ATPase), monoamine oxidase (MAO), succinic (SDH), isocitric (ICDH), glucose-6-phosphate (G6PDH) and lactic (LDH) dehydrogenase and leucinamino-peptidase (LAP) was studied in the duodenal wall of the chicken during pre- and postnatal growth. The morphogenesis of the developing epithelium was studied by electron microscopy. In 8-day-old embryos weak activity of all the enzymes but AlPh was observed in the cytoplasm of the epithelial cells of the mucosa. During the last third of the prenatal growing period the activity of AlPh, ATPase, MAO, SDH, ICDH, G6PDH and LAP increased strongly in the epithelium. In the adult chickens the epithelium exhibited strong activity of all the enzymes studied but LAP, the activity of which was moderate. The most intense activity of AlPh, AcPh, MAO and LAP was located in the cytoplasmic region adjacent to the bowel lumen, i. e. the microvillous and terminal web area of the epithelial cells. By electron microscopy, and inactive phase in the development of the epithelial microvilli was seen from the 10th to the 16th incubation day, followed by slow (16th–19th) and rapid (at about the time of birth) growing phases. The differentiation and the growth of the microvilli occurred at about the same time as the appearance of the enzymes in the apical cytoplasmic region of the epithelial cells. During the last third of the prenatal life the volume of the epithelial cells increased greatly, as did the number of mitochondria, lysosomes, vesicles and saccules of the Golgi apparatus. The crypt cells and the villus epithelial cells did not show similar morphological and enzymatic characteristics. The fine structure of the crypt cells resembled that of the non-differentiated embryonic epithelial cells of the duodenal mucosa.
    Type of Medium: Electronic Resource
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  • 2
    ISSN: 1432-1106
    Keywords: Electron microscopy ; Pontine nuclei ; Experimental neuroanatomy ; Cat
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The electron microscopical changes occurring in the pontine nuclei following unilateral lesions of the primary sensorimotor cortex have been studied in 7 cats with a survival time from 2–23 days. A description is also given of the fine structure of the pontine regions in receipt of the fibres. These regions are shown in Fig. 1. The study shows that the boutons are practically only in synaptic contact with dendrites. The bouton density on these is only 16%. The boutons are of the en passage and terminal type, with the latter as the most common (Figs. 4a-e). The synaptic vesicles are rounded or elongated. The formaldehyde fixed material had 17.8% boutons with vesicles of the elongated type; the material fixed with a mixture of formaldehyde and glutaraldehyde had only 11.5% of such boutons. The degenerating boutons show the dark type of reaction and the majority of the corticopontine fibres are of the type shown in Figs. 4d and 4e. Astrocytes and microglial cells participate in the removal of degenerating boutons and terminal fibres. Degenerating boutons are present even at the 23 day stage and some have apparently only started to degenerate.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 101 (1969), S. 72-87 
    ISSN: 1432-0878
    Keywords: Cell differentiation ; Keratin ; Electron microscopy ; Reptiles ; Skin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The epidermis of Anolis carolinensis is renewed periodically by molting. Prior to the molt the distinct layers of the epidermis, namely, the Oberhäutchen, β, mesos, and α layers, are formed in sequence from a morphologically homogenous population of basal cells. The Oberhäutchen, the first cell layer to form, has spinules on the surface which interdigitate with the overlying cells of the clear layer. The cells of the Oberhäutchen develop 80 Å filaments similar to those in the cells of the α layer. Beneath the Oberhäutchen is the β layer, the cells of which develop membrane-bounded packets containing a homogenous material during the early stages of differentiation. Later 100–500 Å thick fibrils are formed in the membranebounded packets. The fully keratinized cells, however, are packed with filaments 30 Å in diameter separated by an electron dense amorphous matrix, very similar to β-type keratin found in the feather rachis. The cells of the α layer, which is immediately below the β layer, contain 80 Å filaments very similar to the α-type keratin found in hair cortex and keratinizing stratified epithelia of mammals. Large quantities of glycogen are found in the cells of each layer during their genesis. Even though a stratum granulosum is not found underneath the α layer, the cells of the clear layer develop bodies which have histochemical and ultrastructural characteristics of keratohyalin granules. The old epidermis is then shed in toto at the junction of the clear layer (above) and the Oberhäutchen (below).
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 101 (1969), S. 28-62 
    ISSN: 1432-0878
    Keywords: Electron microscopy ; Islet of Langerhans ; Pancreatic hormones ; Classification of endocrine cells ; Stereology of endocrine granules ; Biostatistics ; Insulin immunization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The pancreatic islet in the mouse has a highly complex and heterogeneous structure. It contains Aa, Ab, Ac, B, C, D, E, and F cells. The classification of cell types is primarily based on the shape, size and electron opacity of secretory granules and on the spatial relationship of the granules to their unit membranes. Morphological evidence is supported by a statistical analysis of the size distribution of granules and of their membranes. Experimental immunization of mice with insulin, provides additional data to support the existence of eight different cell types in the islet of the normal animal and reveales marked immunological stimulation of B cells, secondary stimulation of Aa, D and F cells, atrophy of Ac cells and hyperplasia of C cells. It is proposed that corresponding cell types exist in other mammals and man. The experimental insulin immunization process appears to perform an immunofunctional analysis of the islet, and suggests that in mice the Aa, D and F cells might be involved in cell energy supply. Lipocaic and some pancreatic factors with insulin-like activity (NSILA) will likely find their morphological equivalents. It is proposed that chemical solubility techniques represent the most promising avenues of approach to the isolation of secretory products from the endocrine pancreas, and that the assay of these extracts should primarily be conducted at the cell level.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 102 (1969), S. 193-204 
    ISSN: 1432-0878
    Keywords: Electron microscopy ; Enterochromaffin cell ; Duodenum ; Histological stainings ; Intestinal mucosa
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Methods for light and electron microscopic comparison of individual argentaffin and argyrophil enterochromaffin cells (EC) in the sheep duodenal mucosa are described. These silver procedures were applied for light microscopy to Epon-embedded sections. The adjacent sections were examined with the electron microscope. The most specific characteristics of the argentaffin and argyrophil EC in electron microscopy are highly osmiophilic cytoplasmic granules. In one cell type these granules are smaller and more roundish than in the another type. These two cell types are stainable both by the argentaffin and argyrophil reactions. No essential difference can be observed in the localization of these elements. It is suggested that both cell types belong to the enterochromaffin system. Both silver methods are also suitable for the light microscopic identification of other intestinal structures in sections adjacent to that sectioned for electron microscopy.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 102 (1969), S. 172-181 
    ISSN: 1432-0878
    Keywords: Neurosecretion ; Dehydration ; Electron microscopy ; Morphometry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Description / Table of Contents: Zusammenfassung Der Nucleus supraopticus der Ratte, die einer Dehydratation ausgesetzt war, wurde ultrastrukturell-morphometrisch analysiert. Dabei zeigte sich, daß die relativen Volumenanteile der einzelnen Zellkompartimente während der fünftägigen Durstperiode eine auffallende Konstanz aufweisen. Hingegen läßt sich eine absolute Zunahme der Einzelzellvolumina und somit auch der an der Synthese und Sekretion der Neurohormone beteiligten Zellkompartimente feststellen. Die vorliegenden Befunde sprechen für einen beschleunigten Abtransport des neurosekretorischen Materials bei gesteigerter Synthese. Auf eine optimale Standardisierung der Perfusionsmethode bei Untersuchungen am neurosekretorischen Zwischenhirnsystem wird hingewiesen.
    Notes: Summary The supraoptic nucleus of the dehydrated rat has been analysed by electron microscopy and morphometry. With that it appears, that the relative volumes of the different cell compartments are striking constant. Otherwise one can see an absolute increase of the cell volume together with the cell compartments which take part at the synthesis and secretion of the neurohormones. These results are expression of an accelerated move of the neurosecretory material during increased synthesis. The importance of an optimal standardization of the perfusion-method in investigations of the neurosecretory system is demonstrated.
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 102 (1969), S. 153-171 
    ISSN: 1432-0878
    Keywords: Toad ; Median eminence ; Ependyma ; Neurosecretion ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The primary plexus of the toad hypothalamic-adenohypophysial portal system has two types of loops. The short loops are localized in the external region of the median eminence and surrounded by nerve endings and glial cells. The long loops approach the ependymal lining of the median eminence. The ascending and descending branches of these loops are surrounded by nerve and ependymal endings and glial cells. The actual subependymal portion of the long loops is virtually in contact with ependymal processes only, which form a “cuff” interposed between this portion of the long loops and the fibres of the hypothalamic-neurohypophysial tract. Many of the vascular endings of the ependymal processes have electron dense granules whose diameter ranges between 700 and 1400 Å. The ultrastructure of the ependymal cells suggests that these granules are transport material and not secretory material. This anatomical arrangement linking the ependyma of the median eminence and the long loops of the primary plexus of the hypothalamic-adenohypophysial portal system makes the possibility of an interrelationship between the cerebrospinal fluid and the portal blood very considerable.
    Type of Medium: Electronic Resource
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  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 102 (1969), S. 182-192 
    ISSN: 1432-0878
    Keywords: Neurosecretion ; Dehydration ; Electron microscopy ; Morphometry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Description / Table of Contents: Zusammenfassung Der Hypophysenhinterlappen von Ratten, die einer Dehydratation unterworfen waren, wurde ultrastrukturell-morphometrisch untersucht. Als wichtigster Befund wurde bereits nach 36stündiger Dehydratation eine massive Abnahme der Neurosekretgranula festgestellt. Gleichzeitig ist ein signifikanter Anstieg der Fettkörper in den Pituicyten zu verzeichnen. Die Fettkörper können nach Ansicht der Autoren als Endprodukt der Membranreste oder der Trägersubstanz des Neurohormons interpretiert werden. Eine Mitbeteiligung der Lysosomen bei ihrer Verarbeitung wird diskutiert.
    Notes: Summary The neurohypophysis of the rat after dehydration has been studied by electron microscopic and morphometric methods. As the main result we found a massive decrease of the neurosecretory granules already at a dehydration of 36 hours. At the same time one can note a significant increase of fat vacuoles in the pituicytes. These fat vacuoles could be the final product of residual membranes or of the carrier substance of the neurohormones. The possibility of a functional role of lysosomes in the catabolism is discussed.
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  • 9
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 102 (1969), S. 483-506 
    ISSN: 1432-0878
    Keywords: Organon vasculosum ; Laminae terminalis ; Electron microscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Description / Table of Contents: Zusammenfassung Das OVLT stellt jenen Abschnitt der Lamina terminalis dar, der durch eine eigentümliche, reiche Vaskularisation auffällt. Die von der Basalmembran bedeckte äußere Hirnoberfläche dringt an einer oder mehreren Stellen tief und spaltenartig in das OVLT ein. Dieser Spalt, der Bindegewebselemente und Gefäße enthält, verzweigt sich immer mehr und bildet ein aus 0,1–0,2 μ breiten Spalten bestehendes, labyrinthartiges System. Zum großen Teil füllen Gefäße vom Kapillartyp die größeren bindegewebigen Räume aus. Das Endothel der Kapillaren ist allgemein dünn und z. T. fenestriert. Die Bindegewebsräume und mit ihnen die Gefäße können sich dem Ventrikel derart nähern, daß sie von ihm durch nur eine einzige kubische Ependymzelle getrennt werden. Der Stützapparat des Organs wird in erster Linie von den Ependymzellen gebildet. Ihre langen basalen Fortsätze durchschneiden die Gehirnwand im Gebiet des OVLT und nehmen mit ihren Endigungen am Aufbau der Wand der Bindegewebsspalten und der äußeren Hirnoberfläche teil. In einem Teil der Ependymfüße findet man zahlreiche längliche, lysosomenartige Körper. Häufig kommen in die Tiefe der Substanz des OVLT eingedrungene Ependymzellen vor, welche nicht selten Zilien enthalten. Unter den Gliazellen konnten in erster Linie Astrozyten identifiziert werden. Die lichtmikroskopisch im OVLT beschriebenen sog. Parenchymzellen erweisen sich im Elektronenmikroskop als kleine, primitive Neurone. Ein großer Teil der Nervenfasern des Neuropils enthält granulierte Vesikel (Durchmesser zwischen 650 und 950 Å), die im allgemeinen eine runde oder ovoide Gestalt besitzen, obwohl auch tubulös ausgezogene Formen vorkommen. Die Nervenfasern welche die granulierten Vesikel enthalten, verlaufen nahe zur Kammeroberfläche, allgemein in der Längsachse des OVLT, wobei sie die länglichen Ependymzellen überkreuzen; in der Nähe der Endigung der basalen Ependymfortsätze wenden sie sich parallel zu letzteren und endigen zusammen mit ihnen frei am Rand der Bindegewebsspalten. Je ein solches, aus basalen Ependymfasern und Axonen bestehendes Bündel wird mehr oder weniger vom bindegewebigen Spalt umfaßt. Die Axonendigungen enthalten außer den granulierten Vesikeln und Mitochondrien auch zahlreiche synaptische Vesikel. Einige freie Axonendigungen wurden auch auf der freien Oberfläche des OVLT gefunden. Die Frage nach der Funktion des Organs wird an Hand der elektronenmikroskopischen Befunde diskutiert. Es wird für möglich gehalten, daß humorale Faktoren — ähnlich wie in der Eminentia mediana — aus den Axonendigungen in die Blutbahn gelangen; darauf scheinen die freien Endigungen am Rande des bindegewebigen Spaltensystems, die granulierte und synaptische Vesikel enthalten und die teilweise fenestrierten Kapillaren hinzuweisen, welche den aufgezweigten Bindegewebsraum „drainieren“.
    Notes: Summary OVLT is that part of the terminal plate which is characterized by its rich vascular supply. The brain surface covered by a basement membrane forms deep, cleft-like invaginations containing vessels and connective tissue elements. These connective tissue spaces dividing into 0.1 to 0.2 μ end branches are parts of a labyrinthic system in the interior of the organ. The vessels, mostly of the capillary type, are situated in the main clefts; their endothelium often shows fenestration. Some of the capillaries may approach the ventricle to such an extent that they are separated from it by a single ependymal cell. The supporting apparatus of the OVLT is mainly represented by elongated ependymal cells. Their long basal processes traverse the terminal plate to take part with their foot-like endings in the formation of the brain surface and that of the connective tissue spaces. Groups of special ependymal cells often exhibiting cilia may occur in the interior of the organ. Glial cells are mainly represented by astrocytes. The so-called parenchymal cells described in the light microscopy can be identified as small, primitive neurons. A great part of the nerve fibres in the OVLT contains granulated vesicles the diameter of which varies between 650 and 950 Å. The nerve fibres are mainly running vertically between the ependymal processes while at their terminal portion they assume a parallel course to the ependymal processes and end with them at the margin of the connective tissue spaces. Besides granulated vesicles, these free axon terminals contain numerous synaptic-like vesicles and several mitochondria. Some of the free terminals may occur also on the outer surface of the OVLT. The possible functions of the organ are discussed on the basis of the present findings. The hypothesis is raised that — similarly to the median eminence — humoral controlling factors may be released into the vessels. This hypothesis seems to be supported by the presence of free axon terminals containing granulated and synaptic vesicles and the existence of numerous, partly “fenestrated” capillaries draining the connective tissue spaces.
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Cell & tissue research 101 (1969), S. 394-400 
    ISSN: 1432-0878
    Keywords: Oocyte ; Electron microscopy ; Meiosis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary The time and frequency of occurrence of granular cytoplasmic bodies in oocytes of the golden hamster has been investigated. The bodies are first seen immediately after birth when most of the germ cells have commenced meiotic prophase. They increase in frequency until approximately twelve days post-natal, at which time most oocytes have attained the dictyate stage. After this, frequency of occurrence of the bodies declines. Very few have been noted in adult material. The possible significance of the bodies is discussed.
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  • 11
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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.
    Type of Medium: Electronic Resource
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  • 12
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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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  • 13
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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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  • 14
    ISSN: 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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  • 15
    Electronic Resource
    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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  • 16
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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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  • 17
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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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  • 18
    Electronic Resource
    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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  • 19
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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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  • 20
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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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  • 21
    ISSN: 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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  • 22
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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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  • 23
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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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  • 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
    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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  • 25
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    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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  • 26
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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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  • 27
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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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  • 28
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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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  • 29
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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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  • 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 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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  • 31
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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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  • 32
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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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  • 33
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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.
    Additional Material: 6 Ill.
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  • 34
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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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  • 35
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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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  • 36
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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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  • 37
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Using the 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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  • 38
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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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  • 39
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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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  • 40
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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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  • 41
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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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  • 42
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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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  • 43
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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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  • 44
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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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  • 45
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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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  • 46
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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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  • 47
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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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  • 48
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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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  • 49
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    International Journal of Quantum Chemistry 3 (1969), S. 1067-1068 
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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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  • 50
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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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  • 51
    ISSN: 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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  • 52
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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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  • 53
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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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  • 54
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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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  • 55
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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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  • 56
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    International Journal of Quantum Chemistry 3 (1969), S. 750-750 
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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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  • 57
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    International Journal of Quantum Chemistry 3 (1969), S. 1001-1012 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 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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  • 58
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    International Journal of Quantum Chemistry 3 (1969), S. 1058-1061 
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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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  • 59
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    International Journal of Quantum Chemistry 3 (1969), S. 749-749 
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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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  • 60
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    International Journal of Quantum Chemistry 3 (1969), S. 751-751 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 61
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    International Journal of Quantum Chemistry 3 (1969), S. 767-780 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 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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  • 62
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    International Journal of Quantum Chemistry 3 (1969), S. 269-287 
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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
    Additional Material: 6 Ill.
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  • 63
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    International Journal of Quantum Chemistry 3 (1969), S. 327-347 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
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  • 64
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    International Journal of Quantum Chemistry 3 (1969), S. 489-492 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for the evaluation of the Fourier transform of two-center functions is presented.
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  • 65
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    International Journal of Quantum Chemistry 3 (1969), S. 513-521 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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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  • 66
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    International Journal of Quantum Chemistry 3 (1969), S. 537-551 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The 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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  • 67
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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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  • 68
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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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  • 69
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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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  • 70
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
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  • 71
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    International Journal of Quantum Chemistry 3 (1969), S. 1069-1070 
    ISSN: 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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  • 72
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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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  • 73
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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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  • 74
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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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  • 75
    ISSN: 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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  • 76
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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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  • 77
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    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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  • 78
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    International Journal of Quantum Chemistry 3 (1969) 
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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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  • 79
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    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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  • 80
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
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  • 81
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    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
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  • 82
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several 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.
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  • 83
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    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.
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  • 84
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    International Journal of Quantum Chemistry 3 (1969), S. 371-373 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is 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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  • 85
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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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  • 86
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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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  • 87
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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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  • 88
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 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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  • 89
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    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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  • 90
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    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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  • 91
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    International Journal of Quantum Chemistry 3 (1969) 
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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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  • 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: This article gives pointwise bounds for the wave functions of one-electron molecular systems.
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  • 93
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    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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  • 94
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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
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  • 95
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    International Journal of Quantum Chemistry 3 (1969), S. 169-184 
    ISSN: 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 discuss the properties of one version of the least squares (LS) method for the solution of the Schrödinger equation. These properties are exemplified by a number of calculations on the n1S and n3S states of helium, up to principal quantum number three, which are very much more accurate than previous LS calculations on helium. Particular attention is paid to the convergence properties of the LS procedure and we compare it with the simpler Rayleigh-Ritz (RR) procedure in the case when the RR matrix elements are evaluated numerically over the same quadrature mesh as used in the LS procedure. We conclude that although the LS procedure is capable of high accuracy it has no advantages which would justify its sole use in place of the RR procedure. However, it does have some advantages when used in conjunction with RR, in that it gives an estimate of the numerical accuracy of the RR energies.
    Additional Material: 6 Ill.
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  • 96
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    International Journal of Quantum Chemistry 3 (1969), S. 205-218 
    ISSN: 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 biorbital theory called also “identical geminals theory” is applied to the study of a number of conjugated molecules. All basic integrals are determined by means of the Pariser-Parr-Pople procedure. The biorbital theory reproduces about 40 per cent of the correlation energy of the ground state of the molecule; this number is raised to about 70 per cent for the lowest triplet state. The low lying excited states are well represented from the point of view of transition energy as well as from the point of view of symmetry. The occupation number matrix and the charge-bond order matrix are defined and discussed. The overall chemical description of conjugated molecules produced by the biorbital theory is similar to that produced by other theories of electronic structure of molecules. It is concluded that the biorbital theory provides a description the quality of which is, roughly speaking, about half way between those provided by the SCF-MO and complete CI theories, respectively.
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  • 97
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    International Journal of Quantum Chemistry 3 (1969), S. 246-247 
    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
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  • 98
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    International Journal of Quantum Chemistry 3 (1969), S. 851-871 
    ISSN: 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: Potential curves that show the energy dependence of hydrogen bonds between carbonyl and hydroxyl groups on the O—H bond length, on the distance between the molecules, and on the angle between the functional groups have been calculated with the CNDO/2 method. The results are presented for a small model system-formaldehyde/water - and for the dimer of formic acid. Good agreement is obtained with the available experimental data. The influence of the molecular geometry on the calculated results is discussed.
    Additional Material: 14 Ill.
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  • 99
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    International Journal of Quantum Chemistry 3 (1969), S. 889-891 
    ISSN: 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: 2-butene has been investigated for different nuclear positions taking all 32 electrons into account, using the SCF-MO-LC(LCGO) method. The calculations show that the energy of the trans-form is 1.1 kcal/mol lower than that of the cis-form. The potential curve between these two forms is shown graphically. The ionization energy was estimated to be 9.0 eV.
    Additional Material: 1 Ill.
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  • 100
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    International Journal of Quantum Chemistry 3 (1969), S. 969-981 
    ISSN: 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 review is given of the current status of our work on electron transport properties and Fermi surfaces in simple metals. A simple classical model is proposed to extend existing theory to account for the effects of electron-impurity interactions on the behavior of magnetoacoustic absorption and the size and shape of the Fermi surface in the alkali metal potassium. The theoretical prediction is compared with measurements of the magnetoacoustic absorptionand Fermi surface diameters in potassium crystals of different impurity levels. An attempt is made to explain, on the basis of the theory of electron-impurity interactions, the decrease by 9% in the Fermi diameter and the departure by 53% in the phase factors of the impure potassium crystal. The results are compared with observations on a zone refined potassium crystal which satisfies the nearly-free-electron model.
    Additional Material: 3 Ill.
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