An extension of ab initio molecular orbital theory to nuclear motion

Masanori Tachikawa, Kazuhide Mori, Hiromi Nakai, Kaoru Iguchi

    Research output: Contribution to journalArticle

    166 Citations (Scopus)

    Abstract

    We propose an extension of the quantum chemical molecular orbital (MO) method to describe the nuclear motion. Both electronic and nuclear wavefunctions are simultaneously solved with the full variational MO method, by which exponents and centers of gaussian-type function (GTF) basis sets are optimized as well as the linear combination of GTF coefficients. Applications of the method to [F-; e+], FH and FD systems are carried out. The calculated bond lengths and harmonic frequencies agree well with the experimental values.

    Original languageEnglish
    Pages (from-to)437-442
    Number of pages6
    JournalChemical Physics Letters
    Volume290
    Issue number4-6
    Publication statusPublished - 1998

    Fingerprint

    Molecular orbitals
    molecular orbitals
    Bond length
    Wave functions
    exponents
    harmonics
    coefficients
    electronics

    ASJC Scopus subject areas

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

    Cite this

    Tachikawa, M., Mori, K., Nakai, H., & Iguchi, K. (1998). An extension of ab initio molecular orbital theory to nuclear motion. Chemical Physics Letters, 290(4-6), 437-442.

    An extension of ab initio molecular orbital theory to nuclear motion. / Tachikawa, Masanori; Mori, Kazuhide; Nakai, Hiromi; Iguchi, Kaoru.

    In: Chemical Physics Letters, Vol. 290, No. 4-6, 1998, p. 437-442.

    Research output: Contribution to journalArticle

    Tachikawa, M, Mori, K, Nakai, H & Iguchi, K 1998, 'An extension of ab initio molecular orbital theory to nuclear motion', Chemical Physics Letters, vol. 290, no. 4-6, pp. 437-442.
    Tachikawa, Masanori ; Mori, Kazuhide ; Nakai, Hiromi ; Iguchi, Kaoru. / An extension of ab initio molecular orbital theory to nuclear motion. In: Chemical Physics Letters. 1998 ; Vol. 290, No. 4-6. pp. 437-442.
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