Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM

Keitaro Sodeyama, Hiroaki Nishizawa, Minoru Hoshino, Masato Kobayashi, Hiromi Nakai

    Research output: Contribution to journalArticle

    11 Citations (Scopus)

    Abstract

    The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed in order to accurately determine the nonadiabatic nuclear and electronic wave functions without Born-Oppenheimer approximation. This study presents a hybrid method combining the TRF-NOMO theory with the generator coordinate method (GCM). The TRF-NOMO/GCM treatment is capable of giving the vibrational excited states with high accuracy, as well as improving the ground-state description by inclusion of the many-body effect. Numerical applications of the TRF-NOMO/GCM calculations to an HF molecule confirm its reliability and usefulness.

    Original languageEnglish
    Pages (from-to)409-415
    Number of pages7
    JournalChemical Physics Letters
    Volume433
    Issue number4-6
    DOIs
    Publication statusPublished - 2007 Jan 12

    Fingerprint

    Molecular orbitals
    molecular orbitals
    generators
    orbitals
    Born approximation
    Born-Oppenheimer approximation
    Wave functions
    Excited states
    Ground state
    wave functions
    inclusions
    Molecules
    ground state
    electronics
    excitation
    molecules

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics
    • Surfaces and Interfaces
    • Condensed Matter Physics

    Cite this

    Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method : TRF-NOMO/GCM. / Sodeyama, Keitaro; Nishizawa, Hiroaki; Hoshino, Minoru; Kobayashi, Masato; Nakai, Hiromi.

    In: Chemical Physics Letters, Vol. 433, No. 4-6, 12.01.2007, p. 409-415.

    Research output: Contribution to journalArticle

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