Rigorous non-Born-Oppenheimer theory

Combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory

Minoru Hoshino, Hiroaki Nishizawa, Hiromi Nakai

    Research output: Contribution to journalArticle

    30 Citations (Scopus)

    Abstract

    The present study proposes a rigorous non-Born-Oppenheimer theory combining between the explicitly correlated Gaussian (ECG) method and the nuclear orbital plus molecular orbital (NOMO) method. The new method, called ECG-NOMO, adopts the ECG functions between the electronic and nuclear coordinates and, therefore, is capable of describing the nucleus-electron correlation effect accurately. The basic formalism of the ECG-NOMO method is close to the NOMO method, which starts with the Hartree-Fock type equations for NOs and MOs. The present method requires more computational cost than the original NOMO method. However, its cost is significantly smaller than that of the ECG method. The numerical tests was performed for hydrogen-like atoms (H-Ne9+) and dihydrogen cations (H2 +, D2 + and T2 +), and clarified that the ECG-NOMO method shows the sufficient accuracy.

    Original languageEnglish
    Article number024111
    JournalJournal of Chemical Physics
    Volume135
    Issue number2
    DOIs
    Publication statusPublished - 2011 Jul 14

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    Molecular orbitals
    molecular orbitals
    orbitals
    costs
    Electron correlations
    Cations
    Costs
    Hydrogen
    hydrogen atoms
    formalism
    cations
    Atoms
    nuclei
    electronics
    electrons

    ASJC Scopus subject areas

    • Physics and Astronomy(all)
    • Physical and Theoretical Chemistry

    Cite this

    Rigorous non-Born-Oppenheimer theory : Combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory. / Hoshino, Minoru; Nishizawa, Hiroaki; Nakai, Hiromi.

    In: Journal of Chemical Physics, Vol. 135, No. 2, 024111, 14.07.2011.

    Research output: Contribution to journalArticle

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