Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods

Hiromi Nakai, Keitaro Sodeyama

    Research output: Contribution to journalArticle

    68 Citations (Scopus)

    Abstract

    The ab initio nuclear orbital molecular orbital/many-body perturbation theory (NOMO/MBPTn), CCD, and BD methods to treat many-body effects in the non-BO molecular theory were developed. Thus, both algebraic and diagrammatic formulations were proposed. From the analysis of the numerical results by the NOMO/MBPT calculations, the electron-nucleus correlation was found to be more important than the nucleus-nucleus one.

    Original languageEnglish
    Pages (from-to)1119-1127
    Number of pages9
    JournalJournal of Chemical Physics
    Volume118
    Issue number3
    DOIs
    Publication statusPublished - 2003 Jan 15

    Fingerprint

    molecular theory
    Electron correlations
    Molecular orbitals
    Wave functions
    Charge coupled devices
    wave functions
    nuclei
    electronics
    charge coupled devices
    molecular orbitals
    perturbation theory
    formulations
    orbitals
    electrons

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    Cite this

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    abstract = "The ab initio nuclear orbital molecular orbital/many-body perturbation theory (NOMO/MBPTn), CCD, and BD methods to treat many-body effects in the non-BO molecular theory were developed. Thus, both algebraic and diagrammatic formulations were proposed. From the analysis of the numerical results by the NOMO/MBPT calculations, the electron-nucleus correlation was found to be more important than the nucleus-nucleus one.",
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    AU - Sodeyama, Keitaro

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