Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method

Keitaro Sodeyama, Kaito Miyamoto, Hiromi Nakai

    Research output: Contribution to journalArticle

    20 Citations (Scopus)

    Abstract

    The nuclear orbital plus molecular orbital (NOMO) theory was developed in order to determine the nonadiabatic nuclear and electronic wave functions without Born-Oppenheimer (BO) approximation. In this study, the translational-free NOMO method is applied to one- and two-electron atomic systems of first-row elements (from H to Ne), which possess no vibrational and rotational motions. We compare the total-energy difference between MO and NOMO calculations with exact non-BO effects and show the importance of the separation of the translational motion for the accuracy of the non-BO effects.

    Original languageEnglish
    Pages (from-to)72-76
    Number of pages5
    JournalChemical Physics Letters
    Volume421
    Issue number1-3
    DOIs
    Publication statusPublished - 2006 Apr 3

    Fingerprint

    Molecular orbitals
    molecular orbitals
    orbitals
    Born approximation
    Orbital calculations
    Born-Oppenheimer approximation
    translational motion
    Electrons
    Wave functions
    electrons
    wave functions
    electronics
    energy

    ASJC Scopus subject areas

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

    Cite this

    Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method. / Sodeyama, Keitaro; Miyamoto, Kaito; Nakai, Hiromi.

    In: Chemical Physics Letters, Vol. 421, No. 1-3, 03.04.2006, p. 72-76.

    Research output: Contribution to journalArticle

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