Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory

Hiromi Nakai, Minoru Hoshino, Kaito Miyamoto, Shiaki Hyodo

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    Abstract

    The nuclear orbital plus molecular orbital (NOMO) theory was developed in order to determine the nonadiabatic nuclear and electronic wave functions. This study presents a formulation to remove the contamination of rotational motion as well as translational motion in the NOMO theory. We have formulated the translation- and rotation-free (TRF)-NOMO theory by introducing the TRF Hamiltonian. The principal moment of inertia, which is the denominator in the rotational Hamiltonian, is expanded in a Taylor series. The zeroth-order of the Taylor expansion corresponds to a rigid-body rotator. The first-order terms contribute the coupling between the vibration and the rotation. Hartree-Fock equations have been derived in the framework of the TRF-NOMO theory. Numerical assessments, which were preformed for H2, D2, T2, μ2 (muon dimmer), and H2 O, confirmed the importance of the TRF treatment.

    Original languageEnglish
    Article number164101
    JournalJournal of Chemical Physics
    Volume122
    Issue number16
    DOIs
    Publication statusPublished - 2005 Apr 22

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    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

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