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査読

9 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号237101
ジャーナルJournal of Chemical Physics
123
23
DOI
出版ステータスPublished - 2005

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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