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

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    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
    Issue number3
    Publication statusPublished - 2003 Jan 15


    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

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