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  • Artikel  (2.820)
  • Computational Chemistry and Molecular Modeling  (2.820)
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  • 11
    Digitale Medien
    Digitale Medien
    Angular dependence of the retarded dispersion energyThis research was supported in part by a grant from the National Research Council of Canada. (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 549-556 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Casimir-Polder retarded dispersion energy is calculated for non-symmetric molecules and the energy is expressed in terms of body fixed axes for the dipole transition moments on each molecule. In the special case of molecules with cylindrical symmetry the potential energy is given in terms of the transverse and longitudinal polarizabilities and in terms of the angles defining the orientation of the axes of the molecules with respect to the intermolecular direction. In the limit of no retardation (R ≪ λ) the result becomes that of London and in the opposite limit of full retardation at large R the potential energy tends to that of Craig and Power.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050508
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  • 12
    Digitale Medien
    Digitale Medien
    The mechanism of binding of polycyclic aromatic hydrocarbons to nucleic acids: A theoretical investigationThis work was supported by grant number CR 66-236 of the Institut National de la sante et de la recherche medicale (intergroupe cancer et leucemie). (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 575-582 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A kinetic model employing calculated atom and bond localization energies to approximate relative activation energies of reaction is used to analyse previously obtained experimental results for in vitro and in vivo chemical binding of polycyclic aromatic hydrocarbons to nucleic acids. It is found that in vitro linkage of hydrocarbons to DNA induced by a microsomal hydroxylating system is compatible with mechanisms involving either attack at the most reactive hydrocarbon center or attack at the most reactive hydrocarbon bond. Independent evidence leads us to favor the former mechanism. Further, the limited experimental data for in vivo linkage of hydrocarbons to DNA is found to be consistent with a model involving attack at the most reactive bond of the molecule: the “K region”. This model is supported by a close parallelism found between extent of hydrocarbons bound to DNA in vivo and the experimentally determined relative reactivities of their K regions.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050511
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  • 13
    Digitale Medien
    Digitale Medien
    The generalized separated electron pair model. II.Taken in part from a thesis submitted to the University of Toronto in partial fulfilment of the requirements for the Ph.D. degree. An application to NH4+, NH3, NH2-, NH2- and N3- (1971)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 5 (1971), S. 605-635 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Separated Electron Pair (SEP) model (Strongly Orthogonal Geminals) and methods for its systematic extension has been applied to the series: NH4+, NH3, NH2-, NH2- and N3-. On going from NH4+ to N3-, the SEP model, in its most general form, recovers 85-75% of the intrapair correlation energy and 60-55% of the interpair correlation energy obtainable with the given basis set. The best wave functions for each species recovered about 45-50% of the total empirical correlation energy which is expected to be very close to the basis set limit. It was apparent that the SEP model yields a set of one-electron functions that are very useful for further improvement of the wave function. This fact apparently remains true even when the SEP model itself gives very poor energies.
    Zusätzliches Material: 7 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560050603
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  • 14
    Digitale Medien
    Digitale Medien
    The generalized separated electron pair model. 1. An application to NH3 (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 365-387 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The utility of the separated electron pair (SEP) model (strongly orthogonal geminals) is examined quantitatively, for pyramidal and planar nuclear configurations of the NH3 molecule. The best SEP wave function computed for each species is capable of recovering about half of the correlation energy obtained by a fairly accurate configuration interaction (CI) calculation, (corresponding to roughly 25% of the total molecular correlation energy). It is illustrated that the model can be systematically extended with only a modest effort to yield more accurate results (about 40% of the total correlation energy). The fact that the corrections to the SEP model have a simple physical interpretation suggests that this model may be a useful starting point for “brute force” CI calculations on larger chemical systems.
    Zusätzliches Material: 23 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560040404
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  • 15
    Digitale Medien
    Digitale Medien
    Masthead (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560040501
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  • 16
    Digitale Medien
    Digitale Medien
    Announcements (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 451-452 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560040410
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  • 17
    Digitale Medien
    Digitale Medien
    A new SCF procedure and its applications to ab initio calculations of the states of the fluorosulphate radical (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 503-518 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Ab initio calculations using a small Gaussian basis set, including 3d orbitals on the sulphur atom, have been performed on the fluorosulphate radical and the related ions SO3F+ and SO3F-. A new SCF procedure is described and applied to the open shell cases discussed here. The results are compared with recent CNDO calculations and with the experimental transition energies of the radical.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560040505
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  • 18
    Digitale Medien
    Digitale Medien
    Comparison of two perturbation methodsResearch supported in part by grants from the National Research Council of Canada and the Ontario Department of University Affairs. (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 519-527 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Polikanov's perturbation method for the solution of the radial Schrödinger equation is shown to be equivalent to the usual Rayleigh-Schrödinger method but with full normalization instead of intermediate noralization. The energy corrections are shown to be the same to all orders. The computational advantages of Polikanov's method are discussed. The method is illustrated by considering the two-electron ions in the Hartree-Fock approximation.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560040506
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  • 19
    Digitale Medien
    Digitale Medien
    Molecular modelling with spherical Gaussians (1970)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 4 (1970), S. 533-539 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A mathematical model of a molecule is proposed. The electronic structure is described using a molecular orbital wave function constructed from a small number of spherical Gaussians with optimized parameters. The models exhibit the desirable properties of numerical stability, objectivity and transferability. Results are given for CH4, C2H6, cyclo-propane, H2O, CH2O and C2H4. They can be given a chemical interpretation in terms of chemical bonds, lone pairs and atomic cusps.
    Zusätzliches Material: 6 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560040508
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  • 20
    Digitale Medien
    Digitale Medien
    Masthead (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560060201
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