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

    研究成果: Article

    9 引用 (Scopus)

    抜粋

    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.

    元の言語English
    記事番号237101
    ジャーナルJournal of Chemical Physics
    123
    発行部数23
    DOI
    出版物ステータスPublished - 2005

      フィンガープリント

    ASJC Scopus subject areas

    • Atomic and Molecular Physics, and Optics

    これを引用