Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Møller-Plesset perturbation theory

Minoru Hoshino, Hiromi Nakai

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    Abstract

    The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine the nonadiabatic nuclear and electronic wave functions. This study presents a formulation of TRF-NOMO second-order Møller-Plesset (MP2) perturbation and Epstein-Nesbet (EN) theory with the use of the TRF Hamiltonian. Numerical assessment of the TRF-NOMO/MP2 and EN is performed for several molecules. We confirm the importance of the elimination of translational and rotational motions in the many-body calculations.

    Original languageEnglish
    Article number194110
    JournalJournal of Chemical Physics
    Volume124
    Issue number19
    DOIs
    Publication statusPublished - 2006 May 21

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    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

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