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 language | English |
|---|---|
| Article number | 237101 |
| Journal | Journal of Chemical Physics |
| Volume | 123 |
| Issue number | 23 |
| DOIs | |
| Publication status | Published - 2005 Dec 29 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Sutcliffe, B., Nakai, H., Hoshino, M., Miyamoto, K., & Hyodo, S. A. (2005). Comment on "elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory" [J. Chem. Phys. 122, 164101 (2005)]. Journal of Chemical Physics, 123(23), [237101]. https://doi.org/10.1063/1.2134699