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  • 1
    Electronic Resource
    Electronic Resource
    The generator coordinate approximation for H2+ (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 339-346 
    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 generator coordinate approximation is applied to the hydrogen molecular opn. A series of numerical experiments, using different quality electron states, is presented. The results of these nonadiabatic calculations are compared with theoretical predictions.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260831
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Spin adaptation of antisymmetrized geminal product wave functions (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 35-48 
    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 spin-free polynomial representation of antisymmetrized geminal products is presented for several cases. In particular, products of identical geminals, which possess different spin multiplicity, are considered. The cases of singlet geminals, singlet geminals with one or two triplet geminals coupled to the lowest possible spin multiplet, and triplet geminals coupled to an arbitrary multiplet are considered in detail, and explicit polynomial representation is given.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360106
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Introduction (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 1-1 
    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.560560702
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Errata (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 1039-1043 
    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
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070520
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    A dynamical approach to electron transfer reactions (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 321-339 
    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 time-dependent approach to molecular dynamics involving both electrons and nuclei is formulated to study the interaction between electronic structure and nuclear geometry during electron transfer processes. The formulation uses the time-dependent variational principle to obtain a Hamiltonian system of first-order ordinary differential equations for wave function parameters from the quantum mechanical Schrödinger equation. We apply the formulation to a two-level model. In this first application, the nuclei are treated classically. The electron transfer process in both the “normal” and the “abnormal” case is studied and discussed. The role of the nuclear motion in the electron transfer process is clearly exhibited in both two and three moiety systems. For small coupling the difference in evolution between the dynamics using adiabatic and diabatic basis states shows the importance of nuclear motion in the process. Then various aspects of applications to realistic systems are discussed, and the techniques to treat those applications are outlined.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320734
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    Paper (German National Licenses)
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