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 |
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論文番号 | 237101 |
ジャーナル | Journal of Chemical Physics |
巻 | 123 |
号 | 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