Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states

Ab initio NO+MO/CIS theory

Hiromi Nakai, Keitaro Sodeyama, Minoru Hoshino

    Research output: Contribution to journal › Article

    55 Citations (Scopus)

    Abstract

    The NO+MO/HF theory has been previously proposed to determine the nuclear and electronic wave functions in the ground state without the Born-Oppenheimer approximation. In this study, we apply the configuration interaction method with single particle excitation operators to the NO+MO/HF wave function. This method, named NO+MO/CIS method, gives not only the electronic excited state but also the vibrational excited state. Numerical applications of the NO+MO/CIS method to H2, D2, T2, and H3 + molecules are performed and confirm its accuracy and feasibility.

    Original languageEnglish
    Pages (from-to)118-124
    Number of pages7
    JournalChemical Physics Letters
    Volume345
    Issue number1-2
    DOIs
    Publication statusPublished - 2001 Sep 7

    Fingerprint

    Commonwealth of Independent States
    Wave functions
    Excited states
    Born approximation
    electronics
    wave functions
    Ground state
    excitation
    Mathematical operators
    Born-Oppenheimer approximation
    configuration interaction
    Molecules
    operators
    ground state
    molecules

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics

    Cite this

    Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states : Ab initio NO+MO/CIS theory. / Nakai, Hiromi; Sodeyama, Keitaro; Hoshino, Minoru.

    In: Chemical Physics Letters, Vol. 345, No. 1-2, 07.09.2001, p. 118-124.

    Research output: Contribution to journal › Article

    Nakai, H, Sodeyama, K & Hoshino, M 2001, 'Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states: Ab initio NO+MO/CIS theory', Chemical Physics Letters, vol. 345, no. 1-2, pp. 118-124. https://doi.org/10.1016/S0009-2614(01)00836-3
    Nakai H, Sodeyama K, Hoshino M. Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states: Ab initio NO+MO/CIS theory. Chemical Physics Letters. 2001 Sep 7;345(1-2):118-124. https://doi.org/10.1016/S0009-2614(01)00836-3
    Nakai, Hiromi ; Sodeyama, Keitaro ; Hoshino, Minoru. / Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states : Ab initio NO+MO/CIS theory. In: Chemical Physics Letters. 2001 ; Vol. 345, No. 1-2. pp. 118-124.
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