Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation

Ab initio NO+MO/HF theory

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    100 Citations (Scopus)

    Abstract

    We develop a simultaneous determination method of nuclear and electronic wave functions without the Born-Oppenheimer approximation. We examine two expanding methods, namely, molecular orbital (MO)-type and valence bond (VB)-type expansions for a nuclear orbital, which is a one-particle wave function of a nucleus. The VB-type expansion is shown to be more accurate than the MO-type one because of the local nature of the nuclei. We also investigate the basis function expansion of the nuclear orbital and propose a scheme to determine the orbital exponent for the nuclear basis function. Numerical calculations confirm the accuracy and feasibility of the present method.

    Original languageEnglish
    Pages (from-to)511-517
    Number of pages7
    JournalInternational Journal of Quantum Chemistry
    Volume86
    Issue number6
    DOIs
    Publication statusPublished - 2002 Feb 20

    Fingerprint

    Born approximation
    Born-Oppenheimer approximation
    Molecular orbitals
    Wave functions
    molecular orbitals
    wave functions
    orbitals
    expansion
    electronics
    valence
    nuclei
    exponents

    Keywords

    • Ab initio NO+MO/HF theory
    • Non-Born-Oppenheimer theory
    • Nuclear basis function
    • Translation-free Hamiltonian
    • VB-type expansion

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

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    title = "Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation: Ab initio NO+MO/HF theory",
    abstract = "We develop a simultaneous determination method of nuclear and electronic wave functions without the Born-Oppenheimer approximation. We examine two expanding methods, namely, molecular orbital (MO)-type and valence bond (VB)-type expansions for a nuclear orbital, which is a one-particle wave function of a nucleus. The VB-type expansion is shown to be more accurate than the MO-type one because of the local nature of the nuclei. We also investigate the basis function expansion of the nuclear orbital and propose a scheme to determine the orbital exponent for the nuclear basis function. Numerical calculations confirm the accuracy and feasibility of the present method.",
    keywords = "Ab initio NO+MO/HF theory, Non-Born-Oppenheimer theory, Nuclear basis function, Translation-free Hamiltonian, VB-type expansion",
    author = "Hiromi Nakai",
    year = "2002",
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    day = "20",
    doi = "10.1002/qua.1106",
    language = "English",
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    pages = "511--517",
    journal = "International Journal of Quantum Chemistry",
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    publisher = "John Wiley and Sons Inc.",
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    T1 - Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation

    T2 - Ab initio NO+MO/HF theory

    AU - Nakai, Hiromi

    PY - 2002/2/20

    Y1 - 2002/2/20

    N2 - We develop a simultaneous determination method of nuclear and electronic wave functions without the Born-Oppenheimer approximation. We examine two expanding methods, namely, molecular orbital (MO)-type and valence bond (VB)-type expansions for a nuclear orbital, which is a one-particle wave function of a nucleus. The VB-type expansion is shown to be more accurate than the MO-type one because of the local nature of the nuclei. We also investigate the basis function expansion of the nuclear orbital and propose a scheme to determine the orbital exponent for the nuclear basis function. Numerical calculations confirm the accuracy and feasibility of the present method.

    AB - We develop a simultaneous determination method of nuclear and electronic wave functions without the Born-Oppenheimer approximation. We examine two expanding methods, namely, molecular orbital (MO)-type and valence bond (VB)-type expansions for a nuclear orbital, which is a one-particle wave function of a nucleus. The VB-type expansion is shown to be more accurate than the MO-type one because of the local nature of the nuclei. We also investigate the basis function expansion of the nuclear orbital and propose a scheme to determine the orbital exponent for the nuclear basis function. Numerical calculations confirm the accuracy and feasibility of the present method.

    KW - Ab initio NO+MO/HF theory

    KW - Non-Born-Oppenheimer theory

    KW - Nuclear basis function

    KW - Translation-free Hamiltonian

    KW - VB-type expansion

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    JF - International Journal of Quantum Chemistry

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