Comment on "elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory" [J. Chem. Phys. 122, 164101 (2005)]

Brian Sutcliffe, Hiromi Nakai, Minoru Hoshino, Kaito Miyamoto, Shi Aki Hyodo

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    Abstract

    In moving-nuclei calculations on some simple diatomics and on water, Nakai [J. Chem. Phys.122, 164101 (2005)] extend their earlier translation-free nuclear orbital plus molecular orbital (TF-NOMO) theory, in which the translational part of the Hamiltonian is subtracted from the full Hamiltonian, to a translation- and rotation-free approach, in which a rotational term is subtracted from the TF-NOMO Hamiltonian. It is suggested that the chosen rotational term is not unique and is not valid over all regions of space.

    Original languageEnglish
    Article number237101
    JournalJournal of Chemical Physics
    Volume123
    Issue number23
    DOIs
    Publication statusPublished - 2005

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    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

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