Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Møller-Plesset perturbation theory

Minoru Hoshino, Hiromi Nakai

    Research output: Contribution to journalArticle

    30 Citations (Scopus)

    Abstract

    The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine the nonadiabatic nuclear and electronic wave functions. This study presents a formulation of TRF-NOMO second-order Møller-Plesset (MP2) perturbation and Epstein-Nesbet (EN) theory with the use of the TRF Hamiltonian. Numerical assessment of the TRF-NOMO/MP2 and EN is performed for several molecules. We confirm the importance of the elimination of translational and rotational motions in the many-body calculations.

    Original languageEnglish
    Article number194110
    JournalJournal of Chemical Physics
    Volume124
    Issue number19
    DOIs
    Publication statusPublished - 2006 May 21

    Fingerprint

    translational motion
    Molecular orbitals
    elimination
    molecular orbitals
    perturbation theory
    orbitals
    Hamiltonians
    Wave functions
    wave functions
    formulations
    perturbation
    Molecules
    electronics
    molecules

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    Cite this

    @article{2a23bf66d8c14de7b86e6c334b4ae580,
    title = "Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of M{\o}ller-Plesset perturbation theory",
    abstract = "The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine the nonadiabatic nuclear and electronic wave functions. This study presents a formulation of TRF-NOMO second-order M{\o}ller-Plesset (MP2) perturbation and Epstein-Nesbet (EN) theory with the use of the TRF Hamiltonian. Numerical assessment of the TRF-NOMO/MP2 and EN is performed for several molecules. We confirm the importance of the elimination of translational and rotational motions in the many-body calculations.",
    author = "Minoru Hoshino and Hiromi Nakai",
    year = "2006",
    month = "5",
    day = "21",
    doi = "10.1063/1.2193513",
    language = "English",
    volume = "124",
    journal = "Journal of Chemical Physics",
    issn = "0021-9606",
    publisher = "American Institute of Physics Publising LLC",
    number = "19",

    }

    TY - JOUR

    T1 - Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory

    T2 - Application of Møller-Plesset perturbation theory

    AU - Hoshino, Minoru

    AU - Nakai, Hiromi

    PY - 2006/5/21

    Y1 - 2006/5/21

    N2 - The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine the nonadiabatic nuclear and electronic wave functions. This study presents a formulation of TRF-NOMO second-order Møller-Plesset (MP2) perturbation and Epstein-Nesbet (EN) theory with the use of the TRF Hamiltonian. Numerical assessment of the TRF-NOMO/MP2 and EN is performed for several molecules. We confirm the importance of the elimination of translational and rotational motions in the many-body calculations.

    AB - The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine the nonadiabatic nuclear and electronic wave functions. This study presents a formulation of TRF-NOMO second-order Møller-Plesset (MP2) perturbation and Epstein-Nesbet (EN) theory with the use of the TRF Hamiltonian. Numerical assessment of the TRF-NOMO/MP2 and EN is performed for several molecules. We confirm the importance of the elimination of translational and rotational motions in the many-body calculations.

    UR - http://www.scopus.com/inward/record.url?scp=34547139069&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=34547139069&partnerID=8YFLogxK

    U2 - 10.1063/1.2193513

    DO - 10.1063/1.2193513

    M3 - Article

    AN - SCOPUS:34547139069

    VL - 124

    JO - Journal of Chemical Physics

    JF - Journal of Chemical Physics

    SN - 0021-9606

    IS - 19

    M1 - 194110

    ER -