抄録
The translation- and rotation-free nuclear orbital plus molecular orbital (TRF-NOMO) theory was developed to determine nonadiabatic nuclear and electronic wave functions. This study implemented a computational program for the TRF-NOMO method including first-order rotational terms, which corresponds to rovibronic coupling. Numerical assessments of first-order TRF-NOMO Hartree-Fock as well as second-order Møller-Plesset perturbation methods were carried out for several small molecules. The first-order contributions give small corrections in energy. Thus, we confirm that the approximate zeroth-order treatment is sufficient for eliminating the rotational contamination.
本文言語 | English |
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ページ(範囲) | 1544-1550 |
ページ数 | 7 |
ジャーナル | Journal of chemical theory and computation |
巻 | 2 |
号 | 6 |
DOI | |
出版ステータス | Published - 2006 12 1 |
ASJC Scopus subject areas
- Computer Science Applications
- Physical and Theoretical Chemistry