Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Contribution of the first-order rovibration coupling

Kaito Miyamoto, Minoru Hoshino, Hiromi Nakai

    Research output: Contribution to journalArticle

    17 Citations (Scopus)

    Abstract

    The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine nonadiabatic nuclear and electronic wave functions. This study implemented a computational program for the TRF-NOMO method including first-order rotational terms, which corresponds to rovibronic coupling. Numerical assessments of first-order TRF-NOMO Hartree-Fock as well as second-order Møller-Plesset perturbation methods were carried out for several small molecules. The first-order contributions give small corrections in energy. Thus, we confirm that the approximate zeroth-order treatment is sufficient for eliminating the rotational contamination.

    Original languageEnglish
    Pages (from-to)1544-1550
    Number of pages7
    JournalJournal of Chemical Theory and Computation
    Volume2
    Issue number6
    DOIs
    Publication statusPublished - 2006

    Fingerprint

    translational motion
    Molecular orbitals
    elimination
    molecular orbitals
    orbitals
    Wave functions
    contamination
    Contamination
    wave functions
    perturbation
    Molecules
    electronics
    molecules
    energy

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Computer Science Applications

    Cite this

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    abstract = "The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine nonadiabatic nuclear and electronic wave functions. This study implemented a computational program for the TRF-NOMO method including first-order rotational terms, which corresponds to rovibronic coupling. Numerical assessments of first-order TRF-NOMO Hartree-Fock as well as second-order M{\o}ller-Plesset perturbation methods were carried out for several small molecules. The first-order contributions give small corrections in energy. Thus, we confirm that the approximate zeroth-order treatment is sufficient for eliminating the rotational contamination.",
    author = "Kaito Miyamoto and Minoru Hoshino and Hiromi Nakai",
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    T1 - Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory

    T2 - Contribution of the first-order rovibration coupling

    AU - Miyamoto, Kaito

    AU - Hoshino, Minoru

    AU - Nakai, Hiromi

    PY - 2006

    Y1 - 2006

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    AB - The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine nonadiabatic nuclear and electronic wave functions. This study implemented a computational program for the TRF-NOMO method including first-order rotational terms, which corresponds to rovibronic coupling. Numerical assessments of first-order TRF-NOMO Hartree-Fock as well as second-order Møller-Plesset perturbation methods were carried out for several small molecules. The first-order contributions give small corrections in energy. Thus, we confirm that the approximate zeroth-order treatment is sufficient for eliminating the rotational contamination.

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