抄録
The nuclear orbital plus molecular orbital (NOMO) theory was developed in order to determine the nonadiabatic nuclear and electronic wave functions without Born-Oppenheimer (BO) approximation. In this study, the translational-free NOMO method is applied to one- and two-electron atomic systems of first-row elements (from H to Ne), which possess no vibrational and rotational motions. We compare the total-energy difference between MO and NOMO calculations with exact non-BO effects and show the importance of the separation of the translational motion for the accuracy of the non-BO effects.
| 本文言語 | English |
|---|---|
| ページ（範囲） | 72-76 |
| ページ数 | 5 |
| ジャーナル | Chemical Physics Letters |
| 巻 | 421 |
| 号 | 1-3 |
| DOI | |
| 出版ステータス | Published - 2006 4 3 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry