ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Computational Chemistry and Molecular Modeling  (1,667)
  • Wiley-Blackwell  (1,667)
  • 1980-1984  (1,667)
  • 1955-1959
Collection
Publisher
  • Wiley-Blackwell  (1,667)
Years
Year
  • 1
    ISSN: 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 results of calculations of the transition energies and polarization in nucleotide bases performed by the CNDO/S CI method are compared with experimental data for long-wavelength and vacuumabsorption bands. The calculations and the analysis of experimental data testify to the existence of n - π* transitions in the first absorption bands of the bases. The study of double-stranded polynucleotides and DNA hypochromism based on the theoretical electronic characteristics of the bases and perturbation theory is performed. The role of stacking and complementary interactions within the hypochromic effect is cleared up. Two mechanisms for the shift of the fluorescence band maximum are investigated: two-proton transfer along H bonds and excimer formation. The study of H-bond potential curves shows the disadvantage of two-proton phototautomerism in the nucleotide base pairs in contrast to model systems. The possibility of excimer state formation in stacked homo- and heterodimers of nucleotide bases is shown within the extended-Hückel treatment. The nature of excimer minimum for the excited-state potential curve is analyzed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980) 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 3
    ISSN: 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: Studies concerning the effect of 2-alkyl pyridine N-oxides with different substituents on electron transfer, phosphorylation, and light-dependent proton transport in photosynthesizing membranes of chloroplasts were conducted. It is determined that 2-alkyl pyridine N-oxides with short alkyl chains stimulate the Hill reaction and light-dependent proton transport inside chloroplasts. Compounds having alkyl residues with 6-10 carbon atoms in the chain inhibit electron transport, ADP phosphorylation, and reduction of ferrocyanide in thylakoids. A conclusion is drawn on the presence of the hydrophobic “pocket,” which is of importance for organization of the electron-transport chain of chloroplasts, near photosystem II.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 4
    ISSN: 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 summarizes our findings on the effects of protons and neutral salt ions on intermolecular interactions and the self-organization of nucleotide systems in aqueous media, both at monomer and polymer levels. To gain quantitative information about these processes, methods were developed to determine the thermodynamic parameters of monomer association from the data obtained by various experimental techniques (NMR, UV spectroscopy, and spin labeling) and to estimate the individual contributions of base stacking and H-bonding in ordered structures of polynucleotides and their complexes. The main results obtained using these methods are as follows. (i) A difference was discovered in the effects of positive and negative charges on the stacking interaction between ionized and neutral molecules of nucleic heterocycles. Protonation strongly decreases the heterocycle ability to form ordered stacks whereas deprotonation slightly affects stacking. (ii) Base-phosphate interaction, which has not yet really been investigated, was studied. This interaction, along with base stacking, governs nucleotide association in water media. It appears upon protonation of the base moiety and increases with decreasing ionic strength. (iii) Base stacking was found to become stronger under the action of salt anions stabilizing the water structure and it became weaker under the action of destabilizing salt anions, both in monomer and polymer systems, which is indicative of an indirect mechanism of the anionic effects. It is essential that small salt ion additives acting by such a “distance” mechanism can affect the formation of ordered structures in nucleotide systems as strong as the direct interaction of the bases with protons. (iv) The results obtained suggest that an increase in solvent entropy upon the self-organization of nucleotide systems in aqueous media may be an important factor promoting these processes. (v) As follows from our data, specific weakening or strengthening of intermolecular interactions by protons and salt ions at small, physiological-range changes in pH or solvent salt composition seems to be an effective regulatory mechanism for the functioning of nucleotide systems.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 399-413 
    ISSN: 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 attempt is made to refine the physical background underlying qualitative quantum-chemical concepts that are an essential component of the modern theory of chemical reactivity. The energy of electron delocalization in a transition state (stabilization energy, SE) is used as a measure of chemical reactivity. Using Coulson's integral representation for bond order matrix enables one to present the Woodward-Hoffmann rules and the effects of conjugated substitutents as theorems for a Hückel SE in alternant systems. A part of the results are extended to heteroatomic systems. The validity of the present treatment is discussed in terms of the SCF PPP theory.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 415-428 
    ISSN: 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 Fock generating function method is employed for the separation of spin variables into two-particle transition density matrices. Their spatial components introduced by McWeeny are expressed through Schrödinger's coordinate wave functions. Some nontrivial integral relations between these components and the charge and transition spin density matrices are obtained. The interrelation between the mentioned spatial components and the Matsen-Poshusta symmetrized density matrices of an arbitrary spatial function is found.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 7
    ISSN: 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 investigates the polarization effects associated with functional processes in photosynthetic membranes.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 8
    ISSN: 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 use a previously proposed variation-perturbation method to calculate the electric polarizabilities and the electric dipole moment at equilibrium nuclear distance of the BH molecule. We obtain 3.56 × 10-24 cm3 for the perpendicular polarizability αxx and 3.22 × 10-24 cm3 for the parallel polarizability αzz. Our result for the electric dipole moment μ0 is 1.734 debye units; there is no reliable experimental result to compare it with.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 9
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 485-500 
    ISSN: 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 direct configuration-interaction (CI) calculations with a multiconfigurational reference function is described. The reference state can contain several closed-shell electronic configurations and the CI expansion comprises all single and double replacements out of all these configurations. The resulting secular problem is solved using a variation-perturbation method. A number of examples are given showing the efficiency of the method. The largest CI expansion used in calculations with this program so far contains 76,471 spin- and space-symmetrized configurations.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 10
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 737-745 
    ISSN: 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 temperature correction to the Thomas-Fermi (TF) model of a neutral compressed atom has been given by Marshak and Bethe. The aim of the present work is to point out that, by formulating a variational principle, one may obtain approximate analytical solutions of the temperature-perturbed TF equation. As a test of the proposed theory, the total energy of a Ne atom, confined to a spherical container, has been calculated as a function of the container radius at T = 0°K. Comparison of the data obtained with energy values calculated by Ludeña, using a self-consistent-field Hartree-Fock approach, shows reasonable agreement. It is, therefore, concluded that the variational approach suggested in this paper is a sound one.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 11
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1042-1042 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 12
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 983-993 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A mathematical model to relate order and rotational motion in lipid hydrocarbon chains in biological membranes is proposed. Schrödinger equations with suitable potential functions for C—C rotations in lipid hydrocarbons chains have been solved to obtain wave functions characterizing these motions. For a free chain a threefold potential function has been assumed. The effect of collisions between neighboring chains in a membrane is considered by including another term (δ function) in the potential function.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 13
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1007-1029 
    ISSN: 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: Monte Carlo simulation results are reported for clusters consisting of 250 water molecules surrounding serine, both in the neutral form and in two zwitterionic conformers (in order to gain some insight into conformational effects). Calculations were carried out at 300 K and using two-body potentials obtained by means of quantum-mechanical calculations. The spatial dependence of the average interaction energies was investigated. The solvation structure was investigated by means of radial distribution functions and probability density maps, which showed a few water molecules directly solvating the hydrophilic groups and, beyond them, a more or less rich and complex hydrogen-bonded network of solvent molecules.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 14
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980) 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 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
    Description / Table of Contents: La méthode d'analyse de la densité de paire est appliquée à l'étude de fonctions d'onde CNDO/2 de la molécule d'eau dans différentes configurations. Une attention particulière a été accordée aux modifications introduites par la prise en considération des effects d'environnement. On discute la validité de l'approximation des paires séparées et on donne une analyse détaillée des fonctions de groupe.
    Abstract: Wellenfunktionen von CNDO/2-Typ für das Wassermolekül in verschiedenen Konfigurationen sind mittels der Paardichtemethode analysiert worden. Im besonderen wurden die Veränderungen beachtet, die mit den Umgebungseffekten zusammenhängen. Die Gültigkeit der Separierten-Paar-Näherung wird diskutiert, und eine detaillierte Analyse der Gruppenfunktionen wird gegeben.
    Notes: The pair-density-analysis method is applied to the study of CNDO/2 wave functions of the water molecule in various configurations. Particular attention is devoted to the modifications introduced by the consideration of environmental effects. The validity of the separated pair approximation is discussed and a detailed analysis of group functions is given.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 16
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1125-1141 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: L'approximation HF présentée dans la partie I a été testée par rapport à plusieurs propriétés moléculaires. Trois niveaux d'aproximation différents a, b, et c sont considérés. Des résultats satisfaisants - en comparaison avec des calculs HF “exacts” - sont obtenus avec la base STO-3G et le niveau a. A ce niveau-ci l'erreur dans l'énergie de liaison est de 0.001-0.025 a.u. pour toutes les molécules considérées, qui contiennent jusqu'à six atomes de la première ligne comme par exemple le cyclopentanone (C5OH8). L'erreur dans les énergies de réaction traitées ici est d'environ 4 kcal/mol (l'erreur maximale est de 9 kcal/mol). Les énergies orbitalaires, les moments dipolaires, les charges brutes, les géométries d'équilibres et les barrières de rotation interne sont bien reproduits par notre méthode à tous les trois niveaux.
    Abstract: Die HF-Näherungsmethode, welche im Teil I vorgestellt wurde, wird an einigen Moleküleigenschaften getestet. Drei Näherungsstufen a, b, und c werden untersucht. Zufriedenstellende Ergebnisse - verglichen mit entsprechenden “exakten” HF-Rechnungen - erhält man mit der STO-3G Basis und der Näherungsstufe a. Bei dieser Näherung ist der Fehler in der Bindungsenergie 0.001-0.025 a.u. für alle untersuchten Moleküle, welche bis zu 6 Atome der 1. Reihe enthalten, wie z.B. Cyclopentanon (C5OH8). Der Fehler in den hier behandelten Reaktionsenergien beträgt etwa 4 kcal/mol (der maximale Fehler beträgt 9 kcal/mol). Orbitalenergien, Diplolmomente, Bruttoladungen, Gleichgewichtsgeometrien und Rotationsbarrieren werden durch die Näherungsmethode bei allen Näherungsstufen gut wiedergegeben.
    Notes: The HF approximation method that was outlined in Paper I is tested with respect to several molecular properties. Three different levels of approximation a, b, and c are considered. Satisfactory results - compared to corresponding “exact” HF calculations - are obtained with the STO-3G basis and the approximation level a. At this level the error in the binding energy is 0.001-0.025 a.u. for all considered molecules which contain up to six first-row atoms as, e.g., cyclopentanone (C5OH8). The error in the reaction energies considered here is about 4 kcal/mol (the maximal error is 9 kcal/mol). Orbital energies, dipole moments, gross charges, equilibrium geometries, and barriers to internal rotation are well reproduced by the approximation method at all three levels.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 17
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1185-1189 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Une measure pour comparer deux structures moléculaires basée sur des fonctions de densité est décrite. Quelques exemples reliés à l'activité d'un phéromone d'alarme sont donnés; les résultats sont encourageants en ce qui concerne l'utilisation possible de notions de densité semblables dans la technologie moléculaire.
    Abstract: Ein auf Dichtefunktionen basierendes Vergleichsmass zwischen zwei Molekülstrukturen wird beschrieben. Einige mit der Aktivität eines Alarmpheromons verbundene Beispiele werden gegeben; die Ergebnisse ermutigen die mögliche Anwendung ähnlicher Dichtebegriffe in der Molekültechnologie.
    Notes: A matching measure between two molecular structures based on density functions is described. Some examples related with an alarm pheromone activity are given; the results encourage the possible use of similarity density concepts in molecular engineering.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 18
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1221-1227 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 19
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1191-1200 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Dans le present article on considére un nouveau modèle pour le transport moléculaire à travers des membranes, qui a été introduit antérieurement par Hosur. Dans ce modèle, la membrane est assimilée à une barrière de potentiel, en déterminant le flux matériel à travers de la měme partant dès le coefficient de transmission de la barrière, en supposant l'existence d'une différence d'énergie parmi les molécules qui appartiennent à les fluides d'une et d'autre cǒté de la membrane. On obtient ainsi, une expression pour le flux dans le cas de pétites différences d'énergie, qui a été particularisée au cas ou la difference d'énergie est due à un gradient de température, un gradient de concentration ou à tous les deux gradients agissant ensemble. Dans tous les cas, sous certaines conditions, on obtient des equations qui sont formellement identiques à celles obtenues par la thermodynamique des processus irréversibles.
    Abstract: In vorliegendem Artikel wird ein von Hosur eingeführtes Modell für Transport durch Membranen untersucht. In diesem Modell wird die Membran mit einer Potentialschwelle assimiliert, und der Materialfluss durch die Membran wird vom Transmissionskoeffizient der Schwelle bestimmt, wobei es wird angenommen, dass ein Energieunterschied unter den Molekülen an den beiden Seiten der Membran existiert. Für den Fall wo dieser Energieunterschied klein ist wird eine Gleichung für den Transport erhalten. Diese wird spezialisiert zu den Fallen wo der Energieunterschied von einem Temperatur-oder Konzentrationsgradient oder beiden zusammen verursacht wird. In allen Fallen werden-mit gewissen Begrenzungen-Gleichungen erhalten, die mit denen der Thermodynamik irreversibler Prozesse formal identisch sind.
    Notes: In the present paper a new model for the transport through membranes, introduced previously by Hosur, is considered. In this model, the membrane is assimilated to a potential barrier, and the material flow through the membrane is determined from the transmission coefficient of the barrier, assuming the existence of an energy difference among the molecules placed at both sides of the membrane. An equation for the transport, in the case of small energy differences, is obtained, which is particularized to the cases that the energy difference is caused by a temperature gradient, a concentration gradient, and both gradients acting together. In all cases, under certain limitations, formally identical equations to those of the thermodynamics of irreversible processes are obtained.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 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
    Notes: The nonrigid molecule symmetry group for methylamine is determined as a set of permutations and permutation inversions for two situations. In the first case the internal rotations of the methyl group and NH2 group are included and the second case the transition of a hydrogen atom from the methyl group to NH2 group is also included. In both cases the energy level splitting of the rigid model of the methylamine is found, nuclear statistical weights of the split levels are calculated, and sections rules for the allowed dipole transitions are given.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 21
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1111-1123 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Une méthode est proposée, qui réduit considérablement le travail numérique dans un calcul HF en réduisant le nombre d'intégrales à deux électrons qui doivent ětre calculées. Les procédés suivants sont utilisés: (i) la densité électronique est approximée par un petit nombre de fonctions pour la partie de Coulomb de la matrice HF; (ii) cette densité approchée est modifiée pour améliorer son potentiel; (iii) dans la partie d'échange une fonction de base χ est remplacée par une fonction \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi $\end{document} avec un nombre moindre de lobes gaussines; (iv) l'érreur causée par ce remplacement-ci est réduite par une modification des densités \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi _i \tilde \chi _j $\end{document} dans les intégrales d'échange. Le temps de calcul pour les intégrales est réduit par un facteur 6 pour des molécules contenant cinq atomes de la première ligne comme par exemple CF4, si l'on utilise une base 7S/3P contractée à (5, 1, 1/3). Le temps augmente approximativement avec n3, si n est le nombre de lobes gaussiens.
    Abstract: Eine Methode wird vorgeschlagen, welche den numerischen Aufwand von Hartree-Foch Rechnungen dadurch verringert, indem die Zahl der zu berechnenden Zweielektronenintegrale reduziert wird. Dabei werden folgende Konzepte verwendet: (i) Zur Berechnung des Coulombanteils der HF Matrix wird die Elektronendichte durch wenig Funktionen approximiert. (ii) Die approximierte Dichte wird so modifiziert, daß ihr Potential verbessert wird. (iii) Zur Berechnung des Austauschanteils wird eine Basisfunktion χ durch eine Funktion \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi $\end{document} ersetzt, welche weniger Gauss-lobes enthält. (iv) Der dadurch hervorgerufene Fehler wird durch eine Änderung der in den Austauschintegralen vorkommenden Dichten \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi _i \tilde \chi _j $\end{document} reduziert. Für Moleküle, welche 5 Atome der 1. Reihe enthalten, wie z.B. CF4, wird die Rechenzeit für den Integralteil um den Faktor 6 reduziert, wenn eine 7S/3P Basis kontrahiert zu (5, 1, 1/3) verwendet wird. Die Integralzeit nimmt etwa mit der 3. Potenz der Zahl der Gauss-lobes zu.
    Notes: A method is proposed that reduces the computational effort of HF calculations considerably by reducing the number of two-electron integrals that have to be calculated. The following concepts are used: (i) approximation of the electron density by only few functions for the Coulomb part of the HF matrix; (ii) modification of this approximate density, to improve its Coulomb field; (iii) in the exchange part, a basis function χ is replaced by a function \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi $\end{document} consisting of fewer Gaussian lobes; (iv) the error caused by this replacement is reduced by a modification of the densities \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi _i \tilde \chi _j $\end{document} in the exchange integrals. The computation time of the integral part is reduced by a factor 6 for molecules containing five first-row atoms as, e.g., CF4, if one uses a 7S/3P basis set contracted to (5, 1, 1/3). The integral time increases roughly with n3, if n is the number of Gaussian lobes.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 22
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1179-1184 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Un simple potentiel analytique avec deux paramètres et ajusté pour reproduire les niveaux expérimentaux est utilisé pour engendrer des fonctions d'onde pour l'état fondamental et quelques états excités de l'atome de lithium. Avec ces fonctions d'onde, l'approximation de Born et le schema de couplage LS de Russell-Saunders nous calculons les forces d'oscillateur optiques pour un nombre d'excitations à partier de l'état fondamental 1s22s(2S1/2). Les résultats sont comparés aux valeurs expérimentales et à ceux obtenus d'autres calculs.
    Abstract: Ein einfaches analytisches Zweiparameterpotential, angepasst um die experimentellen Energieniveaus zu reproduzieren, wird für die Erzeugung von Wellenfunktionen für den Grundzustand und einige angeregten Zustände des Lithiumatoms angewandt. Mit diesen Wellenfunktionen, der Bornapproximation und dem Russell-Saunders'schen LS-Kopplungsschema werden die optischen Oszillatorenstärken für verschiedene Anregungen vom Grundzustand 1s22s(2S1/2) berechnet. Die Resultate werden mit Experimentalwerten und Resultaten anderer Berechnungen verglichen.
    Notes: A simple two-parameter analytic potential adjusted so as to reproduce the experimental energy levels is used to generate wave functions for the ground and excited states of the lithium atom. Using these wave functions in conjunction with the Born approximation and the Russell-Saunders LS-coupling scheme, we calculate the optical oscillator strengths for various excitations from the 1s22s(2S1/2) ground state. The results are compared to experiment and other calculations.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 23
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 263-273 
    ISSN: 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 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 24
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 275-280 
    ISSN: 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 binding energy spectra for the valence orbitals of hydrogen chloride have been obtained using the binary (e,2e) method at 1200 eV. The strength of the innermost valence orbital (4σ) is severely split among several ion states in the energy range 25 to 41 eV. The measured cross sections are compared with results of calculations using contracted Gaussian basis sets of double-zeta quality, and with a one-particle Green's function calculation.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 25
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 307-310 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The charge exchange process in the intervalence (mixed-valence) system is interpreted in terms of the nonstationary state mechanism which is a well-known approach for rationalizing the molecular tautomerism process. The two kinds of processes are viewed in a close analogy in the sense that both involve a pair of near-degenerate levels in a double-well potential. However, a comparison is made between the two cases to demonstrate that an electron moves not only faster but also farther in distance than a nucleus does.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 26
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Traditionally, the calculation of the vibrational spectra of molecules involves at one point or another a numerical differentiation procedure. Such a method has some serious drawbacks both in efficiency and in accuracy. In this paper, an alternative method based on linear response theory is presented. The second derivative of the ground-state energy is expressed in terms of the electron density response matrix by means of perturbation theory. The unperturbed wave functions are obtained from the Hartree-Fock equation. First-order perturbation theory applied to this equation leads to the Hartree-Fock linear response. As an illustration of this method the vibrational frequency of a H2 molecule is calculated. The result is 1.348 × 1014 Hz as compared to the experimental value of 1.319 × 1014 Hz. This method is also applicable in the calculation of the phonon dispersion curves of solids.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 27
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 331-338 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new approach to evaluate the determinant of the adjacency matrix is presented in this paper.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 28
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980) 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 29
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 369-380 
    ISSN: 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: Graph- and information-theoretical indices were recently developed as quantitative structural characteristics of molecules. In this paper they are found to correlate well with a number of molecular properties of alkylbenzenes: heats of formation, combustion (both in liquid and gas phase) and vaporization, molecular volume, boiling point, and parachor. The topological information index and the number of carbon atoms are taken as variables. The correlation coefficient was found to be equal or close to 1. In three cases the mean relative error is less than 0.1%, in another three cases it is within the range 0.2-0.4%, and for boiling points only it is 1.25%. The proposed approach is compared with the additive scheme of Tatevskii.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 30
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 403-408 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new parameterization for the first transition metal has been proposed in the framework of CNDO/2 method. We carried out CNDO/2 calculation of hexamine complexes [M(NH3)6]2+ and hexa-aquo complexes [M(OH2)6]2+ in the high spin state where M = Mn, Fe, Co, Ni, and Cu, using new parameters. It is shown that the calculated order of binding energy is Mn—L 〈 Fe—L 〈 Co—L 〈 Ni—L ≈ Cu—L (where L means the ligand), and is in good agreement with experiment. We discussed how the orbital nodes affect the nature of bonding between metal and ligand.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 31
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 293-300 
    ISSN: 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: Effects of incident photon field coherence on resonant light scattering have been investigated. In order to obtain the scattering intensity and the photon counting rate, an expression for the reduced density matrix for the scattered field has been derived. The expression involves the first-order correlation function of the incident field. The relation between the line shape of the scattered light and the bandwidth of the incident field has been clarified. Model calculations of the photon counting rate have been performed in the case of an incident field without first-order coherence. In our treatment, the transverse and longitudinal relaxation constants have been taken into account by using the impact approximation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 32
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 317-321 
    ISSN: 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 vibrational properties of a quantum system are determined by the density response matrix. In linear response theory this quantity is connected to the polarizability matrix, which can be expressed in terms of a double summation over one-particle energies and wave functions. In has been shown that this expression is not useful in the calculation of vibrational frequencies because of the very slow convergence of the summation in terms of the unoccupied states. In this paper, a different but equivalent expression is presented using a continued fraction. The resulting expression contains only one summation over the occupied states, solving in this way all the problems connected with the sum-over-states expression of the polarizability matrix. The elimination of all the unoccupied states via the use of the moment formula turns out to be a crucial step in the solution of the problem of the first-principles calculation of the vibrational spectra of molecules and solids.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 33
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 323-329 
    ISSN: 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: Normal-mode vibrational frequencies were obtained for uracil and 4-hydroxyuracil with the MINDO/3 SCF method. MINDO/3 vibrational frequencies and the moments of inertia for STO-3G optimized geometries yielded a ΔST0 for U ⇄ U* of 1.06 e.u./mol by standard statistical thermodynamic equations. ΔGT0 is then 6.29 kcal/mol in the gas phase for U ⇄ U*. The reaction field continuum model of solvent effect lowers ΔGT0 to 5.3 kcal/mol in aqueous solution. The tautomeric equilibrium constant in solution is then 1.3 × 10-4, in good agreement with experimental values.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 34
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 515-519 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The potential-energy curves for the movement of proton along the hydrogen-bond direction were calculated for the parent and cations produced from the β- decay of pyridine-pyrrole labeled by tritium (3H) or carbon-14(14C). For all cations the double minimum potential is predicted to be formed, and the activation energy for the proton transfer from one well to the other is about 10.0 kcal/mol, which is much lower than that in the (NH2—H—NH2)+ ion. A positional effect of nuclear transformation is scarcely expected in 3H β- decay, whereas a slight positional effect may be expected in 14C β- decay.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 35
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 393-396 
    ISSN: 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 brief account of a quantum chemistry literature data base (QCLDB) is described, which contains the key information of about 2000 papers of ab initio calculations of atoms and molecules published in 1977-1979. The QCLDB is stored in a computer and can be sorted and rearranged into author and substance indices. Selection of the items for each paper in a computer-readable data base is discussed.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 36
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 641-644 
    ISSN: 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: Neutron scattering spectra from methane molecules adsorbed on a surface of graphite were observed by Newbery et al. They found four inelastic peaks in the temperature range lower than 30°K and assigned them to transitions between rotational tunneling states of methane molecules. This system was investigated by introducing both the interaction between methane molecules and that between a methane molecule and carbon atoms of graphite in order to explain the observed spectrum. It is shown that the system can be analyzed in terms of an effective field with tetrahedral symmetry.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 37
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980) 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 38
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 695-708 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new method has been proposed for calculating the Gaussian matrix elements of the interaction operator represented by an arbitrary degree of interelectron distance X12ρ. The method is based on the expansion of two-electron integrals as the sum of one-electron integrals which in turn admit compact operator representation in terms of confluent hypergeometric functions. The generating differential operator has been shown to be related to the modified Hermitian polynomials. The standard structure of the special functions encountered in this approach is useful in studying the analytical behavior of the integrals and makes it possible to obtain for these integrals recurrence relations, direct algebraic expressions in the forms of finite sum of confluent hypergeometric functions, integral representations, and asymptotic properties. Unlike the usual methods based on integral transformation of the interaction operator, the proposed approach has a wider field of application, and in addition, leads to compact and convenient analytical expressions. The idea of using differential properties of integrals to simplify the integrand structure gives the proposed approach a certain resemblance to that suggested by Boys but not developed in detail in his pioneer work.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 39
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 775-782 
    ISSN: 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: Properties of Hückel parameters are investigated by using a mapping concept. The mapping is constructed by means of the Linderberg relation. No efforts are made to get a numerically correct description of the Hückel parameters.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 40
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 797-810 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The performance of the MINDO/3 method has been evaluated in simple heteroatomic molecules that are representative of several important biological systems. Molecular geometries are accurate to within 0.04 Å for bond lengths, and 3° for most bond angles. Dipole moments and charge distributions are estimated satisfactorily, and ionization potentials are predicted to an accuracy of 0.5 eV. The method is less accurate in estimating the ionization of some upper level σ orbitals. The overall evaluation shows that MINDO/3 provides a good description of the geometries and electronic properties of the molecules studied. The results of MINDO/3 calculations in several other chemical systems are also reviewed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 41
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 439-448 
    ISSN: 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 order to elucidate further details of RNA conformations we have studied base stacking in dinucleoside monophosphates (DNP's) using UV difference spectra and the hypochromic effect. SCF CI MO calculations according to PPP and MIM approximations were carried out for six pyrimidine-containing DNP's in each of several stacking geometries. The calculated and plotted difference spectra were fitted to the experimental spectra. Different DNP's showed distinct geometries in the range of the helix angle of 35°. From our results we conclude that there is a microstructure in the helix. This would imply an additional content of information in this macromolecule, a higher precision in nucleic acid interactions, and make possible the prediction of the conformation of polynucleotides.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 42
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 463-468 
    ISSN: 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 reaction mechanism of photoisomerization of isoxazoles to oxazoles through azirine intermediates is investigated theoretically by means of ab initio MO CI calculations. Azirine intermediates in S1 state [(n →*) state of the carbonyl chromophore] cause the C—N bond rupture of azirine ring and transform to isoxazoles via intersystem crossing to T1 state. On the other hand, azirine intermediates in S2 state [(n →*) state of the ketimine chromophore] lead to the C—C bond rupture of azirine ring and convert to oxazoles via intersystem crossing to T1 state.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 43
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 481-492 
    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: The optical spectrum of a model oxyheme complex has been calculated using a new intermediate neglect of differential overlap (INDO-SCF-CI) method that allows for the inclusion of configuration interaction and transition metals. In addition to the porphyrin π→π* transitions common to all heme proteins, four weak x,y polarized transitions observed only in oxyheme complexes have been calculated and assigned to excitations involving the lowest-empty highly delocalized (Oπ, dπ) orbital. Two broad z-polarized bands observed in the single-crystal polarized absorption spectra of oxymyoglobin and hemoglobin have also been calculated. Controversy exists over the assignment of these transitions and, in particular, over the extent of involvement of the oxygen ligand. Our calculations assign the weaker near-IR visible band mainly to the d σ dπ→ dπ* excitations and the more intense UV band mainly to a2u → dσ* excitations. While significant participation (25%) of the highly delocalized (Oπ, dπ) virtual orbital is also found, these z-polarized transitions need not be totally unique to oxyheme complexes, in keeping with experimental observation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 44
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1473-1477 
    ISSN: 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 and the first few excited states of an MnO69- cluster are calculated in the unrestricted Hartree-Fock model. The state ordering is 5B1 g, 5A1 g, 5B2 g, and 5Eg as can be expected from simpler models. Consistent with the results by the same method for copper complexes, we obtain d-d transition energies about one half or less of the experimental energies. The charge transfer spectrum is subject to a large spin polarization in the sense that the lowest charge transfer state (5Eu) has five unpaired spins on Mn.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 45
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1157-1163 
    ISSN: 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 transformation of two-electron integrals from an atomic orbital basis to a symmetry orbital basis is a straightforward procedure, but becomes a time-consuming process when the system has high symmetry. In the conventional transformation algorithm, the number of multiplications is proportional to the fifth power of the basis size. To reduce the computer time, a new transformation algorithm is proposed. In this method, the number of multiplications for the transformation is proportional to the fourth power of the number of atomic orbitals in an equivalent orbital group. A new transformation program has been completed and tested against the conventional n5 method. The present method may be regarded as extension of Almlöf's method to any molecular point group. The program cuts the CPU time for the transformation to one-third in calculations for C4H8 and NiF6. This reduction is quite significant for large systems having high symmetry.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 46
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1271-1278 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio Hartree-Fock and multiple-scattering wave functions are calculated for linear CuF2. These wave functions are used to calculate the spin-orbit coupling in a new way where the neglect of two- and many-center terms is avoided and where experimental or calculated spin-orbit coupling constants for the atomic ions are used. The calculated value of g is too small by the MSXα method and too large by the ab initio method, indicating too much 3d-L interaction in the MSXα case and too little in the ab initio case.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 47
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1339-1359 
    ISSN: 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 intermediate and complete neglect of differential overlap (INDO and CNDO/2) molecular-orbital theories are developed for molecules with f block elements in both the open- and closed-shell configurations.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 48
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1371-1391 
    ISSN: 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: Geometries have been optimized using molecular-orbital calculations (a) with a 4-31G Gaussian basis set for carbanions CH2X- where X = H, CH3, NH2, OH, F, C≡CH, CH≡CH2, CHO, COCH3, CN, and NO2; and (b) with an STO-3G basis set for methyl acetate and acetyl deprotonated methyl acetate. All the carbanions containing unsaturated substituents are planar, with a considerable shortening of the C—X bond. Carbanions containing saturated substituents are pyramidal with the out-of-plane angle α increasing with the electronegativity of the substituent. Double-zeta basis set calculations give proton affinities over the range 449 (for CH3CH2-) to 355 kcal/mol (for CH2NO2-), with all unsaturated anions having smaller affinities than saturated anions. The correlation of proton affinities with 1s binding energies, and with charges on both the carbon of the anion and on the acidic proton of the neutral molecule are examined.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 49
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1483-1484 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 50
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1491-1503 
    ISSN: 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 certain type of classical nonlinear field theory of chemical bonding has been proposed. The interaction between two neighboring atoms is assumed to be nonlinear. The coupled field equations are decoupled applying the methods of parametrization. The field energy associated with the coupled field has been determined perturbation theoretically. The chemical bonding energy equivalent to the change of field energy due to the coupling has been expressed in a closed form. The bonding energies of the molecules Li2, Na2, and K2 are evaluated.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 51
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 259-269 
    ISSN: 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 expansion of molecular orbital wave functions into valence bond (VB) functions is extended to molecular fragments. The wave function is projected onto a basis of mixed determinants, involving molecular orbitals as well as fragment atomic orbitals, and is further expressed as a linear combination of VB functions, characteristic of structural formulas of the fragment but whose remaining bonds are frozen. Structural weights for the fragment are deduced from this expression. Delocalized molecular orbitals are used as a startpoint, as they are after an ordinary SCF calculation. Wave functions of medium-sized molecules may be analyzed with reasonable storage requirements in a computer.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 52
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 413-426 
    ISSN: 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 branching diagram (GBD) spin representation is defined as the method of sequentially coupling together a number of subsystem spin eigenfunctions using the general rules of angular momentum coupling. It is shown that any GBD representation may also be obtained by Schmidt orthogonalizing a set of cannonical spin-paired (SP) functions, provided the SP basis is suitably ordered. The ordering procedure used is well suited to computer implementation. This is a generalization of results known in the literature for the Yamanouchi-Kotani and for the Serber spin representations.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 53
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 477-481 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In the present work the total energy of a Ne atom at T = 0 K is calculated as a function of a spherical container radius. The calculation is based on the Thomas-Fermi (TF) equation, which is solved approximately by an equivalent variational principle. The effect of an approximate exchange correction on the variational TF energy values is investigated.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 54
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 489-489 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 55
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 521-532 
    ISSN: 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: Diagonal hypervirial relations are applied to enclosed one-dimensional systems when wave functions obey Dirichlet boundary conditions. A general formula for the energy is derived and it shows a striking difference with the usual formulas through an “extra” term. It constitutes a generalization of previous ones for the virial theorem when there exist nonusual boundary conditions. The values obtained are compared with other approximate methods. Several extensions are proposed.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 56
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 567-574 
    ISSN: 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: Exact formulas for 147 overlap integrals between Slater-type orbitals with equal screening constants are presented in the most simplified form. This represents all combinations of orbitals with quantum numbers: 1 ≤ N ≤ 5, 0 ≤ L ≤ 3, and M ≤ L. The formulas are automatically generated by computer using the “C-matrix” single-center expansion method. There are no limitations to the applicability of this method to orbitals of higher quantum numbers.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 57
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 593-609 
    ISSN: 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 simple method is described for the calculation of resonance energies (RE) of linear acenes based on their number of Kekulé structures. The values obtained for the first five linear acenes are used to graph-theoretically calculate RES of a wide variety of benzenoid hydrocarbons. Excellent linear relationships are found between RES and each of A-II, graph-theoretical (GT), Hess-Schaad (HS), and Dewar resonance energies (SCF). These relations apply to 42 hydrocarbons and lead to the following equations: A-II = 0.084RE + 0.080 (0.9999); GT = 0.072RE + 0. 135 (0.9832); HS = 0. 106RE + 0. 169 (0.9889); and SCF = 0.316RE + 0. 166 (0.9899). Correlation coefficients are shown in parentheses. A linear relation also exists between RES and the square roots of the wavelengths of the UV spectra of hydrocarbons of the linear acenes and phene series. Least-squares analysis of the data leads to the following equation: RE= 0.412(λ)½ -15.479, with a correlation coefficient equal to 0.9903, in which λ is the wavelength of the β band of the UV spectra of these hydrocarbons. The method predicts no resonance energies for both open chain polyenes and the radialenes.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 58
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 611-635 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A direct method for calculating resonant states in reactive scattering is suggested, permitting us to obtain the characteristics of multichannel resonances (partial width amplitudes). The method is based on the construction of a Laurent expansion of the scattering matrix S(∊ -iΓ/2) in the complex plane. The position of the poles of the S matrix are derived by solving the dynamical problem with complex energy values. The residue at the pole gives all the information concerning the partial widths. The method is applied to a linear triatomic reactive scattering problem. The properties of the resonant states in the H + H2 system are calculated as an example. Two broad resonances are found which have not been reported in previous calculations. The interference of overlapping resonances is shown to have a profound effect on the energy dependence of the transition probabilities.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 59
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981) 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 60
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 735-743 
    ISSN: 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 approximate technique of generating orthonormality-constrained one-electron orbitals for the description of open-shell systems is suggested. The “off-diagonal Lagrangian-multiplier problem” is circumvented by using a common potential for both the closed- and open-shell electrons. This common potential is generated by a scaling of the usual exchange potential of Hartree-Fock theory. The problem of choosing an appropriate scaling parameter (μ) is considered from both variational and perturbative points of view. The relationship of the present method with some other approximate open-shell theories is explored. The numerical results of computations carried out at the semiempirical MO level are presented in order to bring to light the dependence of computed molecular properties on the magnitude of the scaling parameter.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 61
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 781-791 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio and INDO LCBO-MO calculations are carried out on glyoxal, 1,3-butadiene, and acrolein in order to analyze the qualitative failure of INDO-like methods to describe conformation energies in these molecules. Following the method of Brunck and Weinhold for ethanelike systems we identify the principal bond-antibond interactions contributing to the glyoxal barrier, their dependence on dihedral angle and substituent, and their relative magnitudes as calculated by ab initio and INDO SCF-MO theory. We find a gross disparity in the INDO representation of π* interactions which leads to a grossly exaggerated estimate of the stability of gauche conformers in these molecules. These findings appear to have serious implications for the applicability of INDO-like theories to conformational problems in π-bonded molecules, including those of biological interest.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 62
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 833-845 
    ISSN: 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 localized MO's (LMO's) of 1,2-dioxethane in its ground state and along the dissociation reaction path (to formaldehyde products) are generated using Boys' criteria for localization. The total charge density in each LMO is partitioned into atomic and overlap densities and the binding or antibinding character of each LMO is discussed in terms of the forces exerted on the nuclei by these densities. The driving force for the dissociation reaction is shown to arise essentially from the atomic dipole forces exerted on the oxygen nuclei by their lone-pair LMO's. The characterization of a saddle point on the potential energy surface has been discussed in terms of the electrostatic equilibrium between forces exerted by the electron clouds “incomplete following” and “preceding.” The differences between the LMO's obtained from the two Hartree-Fock solutions to which the SCF procedure converges have been discussed.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 63
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 891-900 
    ISSN: 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: Based on the all-valence ZDO SCF approximation a procedure for estimating the basis set superposition error (BSSE) in semiempirical CNDO/INDO methods has been proposed. The results of the calculation show that the BSSE effect may improve the results obtained from the standard CNDO/INDO supermolecule calculation. The estimated BSSE effect enables one to explain some recently reported artificial structures for water and ethylene dimers.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 64
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 957-966 
    ISSN: 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 has been formulated for obtaining an approximate solution of Poisson's equation for the potential of a donor ion embedded in Si. A comparison of a two parameter approximate analytical potential with the exact numerical potential shows excellent agreement for several electron concentrations. It is also found that the present theory, using the concept of a “spatially variable dielectric constant,” leads to a donor-ion potential which deviates significantly from the potential of Dingle, which has been the traditional starting point of calculations of electron mobility limited by ionized-impurity scattering.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 65
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 973-973 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 66
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 985-989 
    ISSN: 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: Chemists do not take the view that chemistry can be derived from quantum mechanics by computations too literally; the difficulties are illustrated by the double bond concept. Quantum mechanics is very useful, but recent calculations have been mainly concerned with physical properties rather than chemical processes. In general, the chemical formula plays a central role in all interpretation of quantum-chemical results, thus suggesting that the chemical bond is a preexistent notion. Moreover, the Born-Oppenheimer approximation seems to be necessary for deriving the existence of bonds between atoms previously assigned to suitable positions. Recent analyses by Claverie and Diner, Woolley, Primas, and others are briefly recalled, concluding with an expression of hope that use of more general Hamiltonians can lead to progress in obtaining a fully independent quantum theory of chemistry.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 67
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 1027-1030 
    ISSN: 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.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 68
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 637-648 
    ISSN: 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 SCF LCAO MO calculation on the methane-methane-methane system is presented, in order to analyze the deviation from pairwise additivity of the interaction energy. Three-body terms are shown to be remarkably similar to those of noble gas trimers both in magnitude and in their dependence on the geometrical arrangements of the three molecules.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 69
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 673-679 
    ISSN: 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: Making use of different information measures, the Pauli exclusion principle and the first Hund rule were found to be related to a trend toward acquiring a maximum information content of the atoms and molecules, and more generally, for any fermion system. The bosons conversely always have a minimum (zero) information content with respect to the permutation symmetry of their wave functions. Some new interpretations of the Pauli principle are presented.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 70
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 681-691 
    ISSN: 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 first principles method based on an APW-k · p band structure calculation is derived in order to obtain the self-consistent eigenenergies, crystal potential, and electronic density. The simplicity and extensions of the method are discussed, including comparison with the results obtained by the use of the Chadi and Cohen special points technique.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 71
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 719-720 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 72
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 729-734 
    ISSN: 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 analytic atomic active electron model potential adjusted to experimental single-particle energy levels is used to generate wave functions for the valence and excited states of O1+, F2+, Ne3+, Na4+, and Mg5+. Using these wave functions in conjunction with the Born approximation and the LS-coupling scheme, we calculate optical oscillator strengths for excitations from the 1s22s22p3(4S3/2) ground state. The results are compared to experimental data and other calculations. Systematic trends along the isoelectronic sequence are discussed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 73
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 1197-1201 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio computations have been performed on the compounds AlH2BH4 and AlH2C3H5 in order to achieve a better understanding of the peculiar characteristics of the metal to ligand bond. Our results suggest a bidentate coordination for the tetrahydroborate complex and an η3 coordination for the allyl complex. Due to the nonrigidity of the BH4- and allyl complexes, possible interconversion paths between different coordination modes have also been analyzed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 74
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981) 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 75
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 41-48 
    ISSN: 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: Synchrotron radiation has been used to determine the fluorescence decay parameters of a tryptophan-containing oligopeptide, Lys-Trp-Lys, bound to nucleic acids. All fluorescence decay curves can be fitted by a sum of two exponentials. The two lifetimes very likely correspond to two conformational states of the oligopeptide. The mean fluorescence lifetime of the peptide is not markedly affected upon binding to nucleic acids even though the fluorescence quantum yield is strongly reduced. A model is presented that accounts for the existing fluorescence data: two consecutive complexes are formed both involving electrostatic interactions. In one of the complexes the tryptophyl ring is stacked with the nucleic acid bases and its fluorescence is completely quenched. The other complex emits a fluorescence having characteristics which are similar to those of the free peptide.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 76
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 123-129 
    ISSN: 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 molecular size is found to play an important role in carbonic anhydrase (CA) inhibition by sulfonamides. Significant correlation is obtained between the inhibitory power of meta-substituted analogs and the van der Waals volume (Vw) of the substitutents. This provides a theoretical basis to map the active sites in enzyme and find the nature of sulfonamide-receptor binding. It is inferred that in addition to well known binding of sulfamyl group with Zn2+ ion of the enzyme, the meta substituent of sulfonamides interacts with some secondary binding site and this interaction is argued to be of van der Waals type.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 77
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 167-178 
    ISSN: 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 paper reports comparison of electrostatic charge and energy distribution on the basis of the CNDO/2 method for six forms of prostaglandins-PGF2α, PGF1β, PGE1, PGE2, PGB1, and PGA1-having diverse physiological action. The isopotential mapping done in three dimension showed that the lower value of electrostatic potential and proximity of the two low energy regions around O9 and O11 in PGE2 and PGF2α is probably responsible for their higher abortificient activity. We also compare here the variation of the long- and short-range interaction between ring-chain and chain-chain portion of different forms and compared them with the variation in their action.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 78
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 273-279 
    ISSN: 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 conformational energy of acetylcholine is minimized with respect to the distances between nonbonded atoms with the help of the Bremermann method of unconstrained global optimization. The set of distances for which the energy is the absolute minimum is then used to calculate the coordinates of all the atoms and hence the conformation of the molecule. The simplest type of potential function, namely the classical potential function is chosen for the calculation. The major advantages of this method are (i) that the starting point need not be close to the actual solution, (ii) that it gives the global minimum, irrespective of the starting point, (iii) that it is very general and can be used for any type of potential function, and (iv) that it does not require the computation of gradients. The results obtained are in very good agreement with those of other workers.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 79
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 299-338 
    ISSN: 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 aspects of the use of simplified formulas for the evaluation the interaction energy between two molecules is discussed. This energy is obtained as the sum of four terms: electrostatic, polarization, dispersion, and short-range (exponentially decreasing) repulsion. The effect of using several approximations is considered (i) for representing the charge distributions of the isolated molecules (which determine the electrostatic and polarization terms), and (ii) for evaluating the short-range repulsion term. The various charge distributions considered are semiempirical atomic net charges (Del Re + Pariser-Parr), atomic charges and dipoles (CNDO) and corresponding “effective” atomic charges, and many-centered multipole distributions obtained from ab initio SCF calculations (charges, dipoles, and quadrupoles located on the atoms and the middles of segments joining pairs of atoms, whether chemically bonded or not). As concerns the short-range repulsion, the various procedures considered are a sum of atom-atom terms, a sum of bond-bond terms, and the use of anisotropic van der Waals radii for heteroatoms (oxygen and nitrogen). In all cases, the dispersion energy is obtained as a sum of atom-atom terms (of the R-6 type). These various procedures are checked in the case of the interactions between nucleic acid bases, for two rather different kinds of configurations, namely, hydrogen bonded and stacked. This comparison reveals a rather complicated picture, namely the results got from the various levels of approximation of the molecular charge distribution lead to different degrees of agreement according to different situations, e.g., for guanine-cytosine interactions, qualitative agreement is found between the various methods as concerns the relative order of stacked and hydrogen bonded situations, while agreement is much less satisfactory for adenine-uracile interactions. One of the main conclusions is that a sufficiently sophisticated representation of the molecular charge distribution is required in order to get reliable results for all possible configurations of a complex. Such comparative studies should bring significant help as concerns the development of the reliable simplified procedures for evaluating intermolecular interaction energies.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 80
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 385-391 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: pKa(NH3+) values of N,N-dihydroxyethylglycine (bicine) and N-[tris(hydroxymethyl)methyl]-glycine (tricine) have been determined by the Irving-Rossotti method in an aqueous medium at 25, 30, 35, 40, 45, and 50°C and at different ionic strengths (I = 0.1, 0.5, and 1.0). Plots between pKa(NH3+) and 1/T for various ionic strengths have been obtained and the values of slopes have been used to calculate the ΔH, ΔS, and ΔG for the dissociation reactions of bicine and tricine. The ΔH, ΔS, and ΔG values for bicine were found to be 10.6 ± 0.6 kcal mol-1, -1.9 ± 1.8 e.u., and 11.1 ± 0.06 kcal mol-1, respectively, and for tricine 11.2 ± 0.6 kcal mol-1, 1.6 ± 1.6 e.u., and 10.7 ± 0.06 kcal mol-1, respectively. The pKa(NH3+) values decrease with rise in temperature but the influence of ionic strength is not significant.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 81
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 543-554 
    ISSN: 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: Infrared spectroscopy has been employed to study possible base pair interactions, in nonpolar media, between O6-methylguanine and uracil, cytosine and adenine; and between derivatives of N4-hydroxycytosine and adenine. The association constants of O6-methylguanine with uracil, cytosine, and adenine are well below 1M-1, whereas those for interaction of 1-methyl-N4-methoxycytosine and its 5-methyl derivative with adenine are identical, K = 14M-1. The significance of the latter finding is discussed in relation to the conformation of the exocyclic N4-methoxy group. Quantum chemical calculations, with the aid of the perturbation method, were carried out for the interaction of O6-methylguanine with uracil, cytosine, and adenine, to establish the most energetically favoured configurations for interactions of the free bases, and of the same base pairs in the B form of DNA. The role of the conformation of the exocyclic  - OCH3 group in O6-methylguanine is discussed. The relevance of both the experimental and theoretical results to mutagenesis by O6-methylguanine and N4-hydroxycytosine is examined.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 82
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981) 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 83
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 505-512 
    ISSN: 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 laser microprobe mass analyzer (LAMMA) is a new type of analytical instrument. It is a combination of a laser microscope with a time-of-flight (TOF) mass spectrometer. By focusing an UV pulse laser beam onto the specimen positive and negative atomic and molecular ions are formed which are detected by the TOF mass analyzer. The detection limits reach 10-20 g for some elements in an excited sample volume of 10-13 cm3. With the aim of finding out whether the LAMMA instrument is capable of quantitative measurements on very small biological samples the 23Na+ and 39K+ contents of single mycobacterial cells (M. tuberculosis H 37 Ra) were measured and the results were compared with those obtained from “integral” methods (AAS, NAA, tracer). Furthermore, the influence of different temperatures applied during the washing procedure of the bacteria on the distribution of the Na+/K+ ratio within the cell population was investigated. First attempts to trace isonicotinic acid hydrazide (INH) in bacteria were made by comparison of the LAMMA spectra of INH treated and untreated cells.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 84
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 755-762 
    ISSN: 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: Proton affinities, geometries with optimized parameters, and net atomic charges are reported for guanidine-, methyl-, amino-, and fluoro-substituted guanidines. The results are obtained using the ab initio SCF method as implemented by the GAUSSIAN-70 computer program with a 6-31G basis set. Basicity is discussed in terms of electron distribution and intramolecular attraction forces.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 85
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 591-600 
    ISSN: 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 density of states for d bands was calculated accurately in the tight-binding approximation for a simple cubic lattice. Numerical values of the density of states for five subbands as well as of the total density of states were tabulated for the set of values of two-center integrals of the magnitudes corresponding to those estimated for real crystal.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 86
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 623-632 
    ISSN: 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: New theoretical developments based upon hypervirial analysis of enclosed systems are given. Systems which obey unsymmetrical boundary conditions are analyzed. Several results which were given by the authors in two previous communications are generalized.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 87
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio MODPOT/VRDDO/MERGE calculations were carried out on carcinogenic 3-methylcholanthrene (3-MCA) and its metabolites. The results for 3-MCA were compared to our earlier similar calculations for carcinogenic benzo(a)pyrene (BP). Both compounds 3-MCA and BP are carcinogenic and are metabolically activated by similar mechanisms but in different positions. Both the calculated wave functions for 3-MCA and BP and the electrostatic molecular potential contour maps generated from these wave functions correctly reflect the similarity of mechanisms of metabolic activation and the differences in position. Our calculated results both for BP and for 3-MCA reflect accurately their experimentally observed behavior. Thus this combination of theoretical techniques can be used with confidence to describe the behavior of the polycyclic aromatic hydrocarbons (PAH's) and their metabolites. The ab initio MODPOT/VRDDO method incorporates two very desirable options into our fast ab initio Gaussian programs: MODPOT-ab initio effective core model potentials - and a charge-conserving integral prescreening approximation which we named VRDDO (variable retention of diatomic differential overlap). For orbital energies and population analysis the MODPOT/VRDDO results agree to essentially three decimal places with completely ab initio calculations using the same valence atomic basis set. For this series of very closely related congeners our recent MERGE technique which allows reuse of integrals from a common skeletal fragment was used. The ab initio MODPOT/VRDDO/MERGE calculations were carried out for 3-MCA, 3-MCA oxides, 3-MCA dihydrodiols, and 3-MCA dihydrodiolepoxides. The metabolites investigated were 3-MCA 9,10-oxide; 3-MCA 7,8-oxide; 3-MCA 9,10-dihydrodiol [trans(axial, axial); trans(equatorial, equatorial); cis(axial, equatorial); cis(equatorial, axial)]; and 3-MCA 9,10-dihydrodiol-7,8-epoxide [for both conformations A and B of the dihydrodiol and for all stereoisomers of the dihydrodiolepoxides relative to below and above the plane: ααα, and ααβ αβα αββ βαα βαβ ββα and βββ (most stable)]. Calculations were also carried out for opening of the C7—O—C8 epoxide ring both towards C7 and C8 for the most stable isomer Aβββ (above the ring). Opening the epoxide ring between C7 and O leads to a more stable intermediate than opening the epoxide ring between C8 and O. Again, however, as with opening the epoxide ring in BP 7,8-dihydrodiol-9,10-epoxide there is no buildup of positive charge on C7 in the 3-MCA metabolites as postulated by some cancer researchers, but rather the C7 becomes slightly more negative. Nor is there a buildup of negative charge on the O atom, but rather it becomes slightly more positive. As the epoxide ring is opened further than 90° for the O—C7—C8 or O—C8—C7 angles, there appears to be a possible mixing of configurations that is being investigated further.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 88
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 747-753 
    ISSN: 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: Both short-range and long-range intermolecular interaction energies between two prophin molecules, both in their ground state, separated by a range of interplanar distances from 3 to 4.5 Å, are estimated using the standard perturbation theory. The results indicate that a 60° rotated sandwich structure is the most stable conformation for the dimer. Certain translated as well as the perfect sandwich forms are other favoured structures. The stability of the dimer is mainly due to the van der Waals interactions with no significant contribution from the charge-transfer interactions. Biochemical implications of these findings are discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 89
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 953-953 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 90
    ISSN: 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 electrostatic molecular potential contour maps were calculated for carcinogenic 3-methylcholanthrene (3-MCA) and a number of its metabolites {3-MCA 7,8-oxide and 3-MCA 9,10-oxide; 3-MCA 7,8-dihydrodiols[several stereoisomers: A trans(equatorial, equatorial) and A cis(equatorial, axial)]; 3-MCA 9,10-dihydrodiol-7,8-epoxide A βββ and 3-MCA 9,10-dihydrodiol-7,8-epoxide A αβα}. The maps were generated from our ab initio MODPOT/VRDDO/MERGE wave functions calculated for these species. The results of these maps for 3-MCA [similarly to our results for the maps we generated for benzo(a)pyrene (BP)] show that these electrostatic molecular potential contour maps can be used to indicate favored positions of attack for electrophilic species, such as “electrophilic” oxygen to form an epoxide as well as for positive ion attack. The 3-MCA maps indicate the favored site for attack and the pathways. The maps around 3-MCA 9,10-oxide and around 3-MCA 9,10-dihydrodiol-7,8-epoxide indicate the directional preferences for proton assisted epoxide ring opening. The maps around the 3-MCA dihydrodiols indicate that while for certain stereoisomers the “electrophilic” oxygen will prefer to attack from below, for other isomers it will prefer to attack from above. This gives great insight into the stereochemical preference for formation of different 3-MCA 9,10-dihydrodiol-7,8-epoxides.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 91
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 573-585 
    ISSN: 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: Infrared spectra in the NH, OH, and C=O stretching regions are reviewed for various methylated and halogenated 2(4)-oxopyrimidines and uracils, as well as other nucleic acid derivatives, in the vapor phase and in low-temperature matrices. The 2-oxopyrimidines are predominantly in the enol form both in the vapor phase and in low-temperature matrices. By contrast, the 4-oxopyrimidines exhibit comparable populations of the keto and enol forms, with KT ≈ 1-2, and a difference in chemical binding energy between the two forms in the gaseous phase of the order of 1-2 kcal/mol. The observed tautomeric equilibria in the gas phase point to the need for a drastic revision of interpretations of theoretical methods, and simultaneously provide the appropriate quantitative data necessary for testing the results of quantum mechanical calculations. In sharp contrast to other heterocyclic systems, several of the bases found in natural nucleic acids were found to exist predominantly in the keto or amino forms, as in the solution phase. In particular, uracils exist predominantly in the keto form. This has made possible, for this class of compounds, to evaluate the heats of sublimation and vaporization, and to relate these data to hydrogen bonding and stacking interactions in the condensed phases. Examples are presented of base analogs which do exhibit appreciable tautomerism in solution. Some biological implications of the foregoing are presented in relation to the types of heterocyclic bases found in natural nucleic acids, and to concepts of spontaneous and induced mutagenesis.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 92
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 613-621 
    ISSN: 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: Nonbonded interaction energies have been calculated for various conformations of the diester giving explicit consideration to the lone-pair electrons. As suspected from an earlier calculation on the dipeptide, such inclusion of the lone-pair effect leads to significant differences in the conformational potential energy map. The diester is shown to be more constrained than the dipeptide. The impact of this constrained geometry and the possible occurrence of cis residues on configuration statistics of poly(lactic acid) chains have been studied. Contrary to expectation the inclusion of cis isomers does not explain the paradoxical high negative temperature coefficient of ln C∞.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 93
    ISSN: 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 single excited doublet states of some small molecule cations calculated by CI method in the framework of semiempirical CNDO and INDO models are correlated with the photoelectron spectra of the parent molecules. The purity of the Koopmans transitions is used to discuss the one-particle interpretation of photoelectron bands by comparison with nonempirical many-body calculations. Furthermore, empirical relations are applied with respect to the evaluation of shake-up energies.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 94
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 705-715 
    ISSN: 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 ab initio valence bond method has been used to study the ground and the lowest vertical valence ionized states of pyridine. On the basis of our calculations the first two ionization potentials are assigned to π and n electron removals, respectively. The final wave functions have been interpreted in terms of valence bond structures by means of an appropriate population analysis.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 95
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 763-774 
    ISSN: 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 Racah method, proposed for the evaluation of coefficients of fractional parentage (CFP) for single shell configurations, is generalized for the cases of two and more than two shells. On the basis of the generalized Racah method, we have evaluated one-particle CFP for all states of svpμ electronic configurations. Two-particle CFP are expressed through one-particle CFP and Racah coefficients.
    Additional Material: 12 Tab.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 96
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 97
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 1333-1334 
    ISSN: 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 98
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 201-219 
    ISSN: 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 FSGO molecular fragment technique has been employed to perform ab-initio SCF-MO calculations on morphine and naloxone in the free-base and N-protonated forms. Particular features of electronic structure which have been investigated are molecular-orbital (MO) density distributions, energies and ordering, as well as the correlation of specific orbitals between different molecular species. It has been found that high-energy occupied and low-energy unoccupied MOS are centered on the aromatic moiety of both drugs, enabling the ring to act either as an electron donor or as an acceptor in a charge-transfer interaction. Comparison of corresponding MOs in the free base and the acid cation of both morphine and naloxone demonstrates that the field of the cationic head causes a dramatic downward shift in orbital energies. Thus in the N-protonated drugs the acceptor capability of the benzene ring is greatly enhanced at the expense of its suitability as a donor. Furthermore, the allyl group of naloxone becomes highly activated as an electron acceptor through N-protonation. Investigation of the molecular electrostatic potential of the free-base species has revealed preferred avenues of approach for electrophilic and nucleophilic entities. However, the N-protonated species shows no regions of attraction for electrophiles. In both the free base and the acid cation, the vicinities of the nitrogen atom and the 3-hydroxy group are found to be favorably disposed for electrostatic interactions with receptor entities possessing the proper charge or polarity. Based on the findings with regard to electronic structure, a simple model has been suggested to explain the binding of morphine and naloxone at the opioid receptor.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 99
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 257-264 
    ISSN: 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: Hemoglobin-catalyzed hydroxylation of aniline may be taken as a model for similar reactions catalyzed by cytochrome P-450. Using ultraviolet-difference spectroscopy and 1H nuclear relaxation techniques, the binding of aniline to hemoglobin was examined. From the magnitude of paramagnetic effects of ferric iron on aniline protons, using the correlation time determined from the magnetic field dependence of water proton relaxation rates, aniline was found to bind to methemoglobins such that the aromatic protons are 8.5 ± 0.7 Å, away from the high-spin Fe3+. A mode of binding is proposed where the aniline molecule is hydrogen bonded to the distal histidine of hemoglobin.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
  • 100
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 20 (1981), S. 277-285 
    ISSN: 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 solution conformations of two DNA octanucleotides, (GGAATTCC)·(GGAATTCC) and (AAAGCTTT)·(AAAGCTTT), have been investigated by theoretical calculations of NMR shifts. The calculations of proton chemical shifts have been made, taking into consideration the ring current effects and the atomic magnetic anisotropies of the bases. The computed shielding constants for B-DNA, alternating B-DNA, the Levitt propeller-twisted model and the Dickerson propeller-twist model (based on crystallographic data) have been compared with experimentally available shifts. For the (AAAGCTTT)·(AAAGCTTT) double helix the experimental data are available only for the exchangeable protons HN1 and HN3; thus a complete and detailed evaluation is impossible for this system. For (GGAATTCC)·(GGAATTCC) the results indicate that the A·T pairs are propeller twisted à la Levitt and Dickerson.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...