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

Research output: Contribution to journalArticle

9 Citations (Scopus)

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 Dec 29

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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