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  • 1970-1974  (108)
  • 1890-1899
  • 1850-1859
  • 1973  (108)
  • Computational Chemistry and Molecular Modeling  (108)
  • 101
    Electronic Resource
    Electronic Resource
    Selected valence electron split-shell molecular orbital calculations on the diatomic interhalogen molecules (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1183-1192 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Selected valence electron split-shell molecular orbital calculations have been performed on the diatomic interhalogen molecules in order to obtain their binding energies, equilibrium internuclear distances, vibrational force constants, dipole moments and nuclear quadrupole coupling constants. The results are compared with the corresponding closedshell values and with those of some previous semiempirical and nonempirical all valence electron calculations. It is observed that the selected valence electron split-shell molecular orbital method which involves the least amount of computations yields results in better agreement with experiment than other methods.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070613
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    Paper (German National Licenses)
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  • 102
    Electronic Resource
    Electronic Resource
    Anwendung der Gruppentheorie in der Quantenmechanik. Authors: M. J. Petracshen and E. D. Trifonow. Published by: Akademie-Verlag, Berlin, 1969. No. of pages: 240 (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1221-1221 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070616
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    Paper (German National Licenses)
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  • 103
    Electronic Resource
    Electronic Resource
    Spin density distributions in some fluorinated radical cations (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 215-222 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theoretical study of π-electron spin density distributions has been made for a series of fluoro-substituted hydrocarbon radical cations using unrestricted Hartree-Fock theory. Although some of the predicted proton splittings are not in very good agreement with experiment, the overall agreement with experiment can be passed as fairly satisfactory considering the approximate nature of the theory used. The experimental fluorine splittings can be well predicted by using a one-parameter relationship between the isotropic fluorine splitting (aF) and the π-electron spin density (ρCC) on the attached carbon. It has been further shown that both ρCC and the proportionality constant (Qeff) in the linear relation, are fairly insensitive to the parameter choice.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070207
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    Paper (German National Licenses)
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  • 104
    Electronic Resource
    Electronic Resource
    Tunneling phenomena in three-dimensional double-well potentialsResearch Supported in part by a grant from the National Science Foundation. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 319-332 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The tunneling of a hydrogen atom through the barrier of a three-dimensional double-well potential is considered. From the time-dependent Schrödinger equation, expressions are derived for the ensemble-averaged probability density and for the probability that the hydrogen atom is in the reactant region, in the barrier region, or in the product region. It is found that when thermal vibrations are not taken into account, the ensemble-averaged probability density may oscillate with time about its equilibrium value. When thermal vibrations are included, the oscillations become damped and the probability density approaches equilibrium. The tunneling rate is found to decrease considerably for increasing barrier thickness and barrier height.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070214
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  • 105
    Electronic Resource
    Electronic Resource
    Projection between basis sets: A means of defining the electronic structure of functional subunits (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1045-1050 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The general problem of the transfer of the representation of a set of orthonormal functions from one basis to a different, nonequivalent one is considered and specialized to a matrix formulation convenient for use in molecular electronic structure calculations. A procedure is suggested for treating problems where the transfer of representation breaks into a subset of most interest and one of less interest as for example the occupied and virtual orbitals of a Hartree-Fock SCF calculation. These techniques are then applied to obtain a representation of a methyl group from an SCF wave function for methane.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070602
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  • 106
    Electronic Resource
    Electronic Resource
    Lie algebras in quantum chemistry: Symmetrized orbitalsSupported by a Research Corporation Grant. (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1117-1137 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The application of Lie algebras in quantum chemistry is considered. Particular attention is devoted to their application to high symmetry problems especially where icosahedral symmetry prevails. A general programme for implementing the theory of Lie algebras in the analysis of symmetry problems is outlined.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070608
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    Paper (German National Licenses)
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  • 107
    Electronic Resource
    Electronic Resource
    Spin-free wave functions in many-electron perturbation theory. I. Closed-shell systemsPartly based on T. Shibuya's Ph.D. Thesis (Yale University 1969). (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1145-1158 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Schrödinger equation of an N-electron closed-shell system is reduced to that for the spatial wave function Ψ∥[λ] by the aid of the theory of the symmetric (permutation) group SN. The first-order perturbation equation based on the Hartree-Fock-SCF model as the zero-order solution is then solved by decomposing it into a set of soluble 1/2(N/2)[(N/2) + 1] equations for the pair-correlation (first-order) spatial wave functions. These spatial functions give the spatial parts of the pair functions in the spin orbital basis formulation, reducing also the number of independent pairs needed in the first order.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070610
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  • 108
    Electronic Resource
    Electronic Resource
    Spin-free wave functions in many-electron perturbation theory. II. Systems with one nonclosed shellPartly based on T. Shibuya, Ph.D. Thesis (Yale University, 1969). (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1159-1174 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The formulation developed in Paper I for a closed shell system is extended for a system with one nonclosed shell. Roothaan's restricted Hartree-Fock (RHF) open-shell wave function is taken as the zero-order solution. The first-order Schrödinger equation is then solved for the spatial part of the wave function by reducing it to a set of one- and two-electron equations, using the properties of the symmetric group SN.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070611
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    Paper (German National Licenses)
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