| タイトル | Semirigorous bounds for the dipole moments and transition moments of the LiH molecule |
| 著者（英） | Chong, D. P.; Langhoff, S. R. |
| 著者所属（英） | NASA Ames Research Center |
| 発行日 | 1978-07-01 |
| 言語 | eng |
| 内容記述 | Semirigorous error limits for the dipole moments and transition moments of LiH at R = 3.015 bohr are reported. Weinhold's formula for the upper and lower bounds to transition moments is extended to include transitions between states of the same symmetry, and Chong's (1976) semirigorous expression for the lower bound to the overlap between the approximate and the true wavefunctions is applied to the calculation. The semirigorous theory of Chong was also generalized in the sense that the zeroth-order wavefunction was allowed to contain many configuration state functions instead of just the Hartree-Fock or first natural configuration state function. |
| NASA分類 | ATOMIC AND MOLECULAR PHYSICS |
| レポートNO | 78A45963 |
| 権利 | Copyright |
| URI | https://repository.exst.jaxa.jp/dspace/handle/a-is/431691 |
