抜粋
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.
| 元の言語 | English |
|---|---|
| ページ（範囲） | 72-76 |
| ページ数 | 5 |
| ジャーナル | Chemical Physics Letters |
| 巻 | 421 |
| 発行部数 | 1-3 |
| DOI | |
| 出版物ステータス | Published - 2006 4 3 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
フィンガープリント Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。
これを引用
Sodeyama, K., Miyamoto, K., & Nakai, H. (2006). Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method. Chemical Physics Letters, 421(1-3), 72-76. https://doi.org/10.1016/j.cplett.2006.01.064