| タイトル | The study of molecular spectroscopy by ab initio methods |
| 著者（英） | Langhoff, Stephen R.; Bauschlicher, Charles W., Jr. |
| 著者所属（英） | NASA Ames Research Center |
| 発行日 | 1991-01-01 |
| 言語 | eng |
| 内容記述 | This review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis. |
| NASA分類 | INORGANIC AND PHYSICAL CHEMISTRY |
| レポートNO | 92A23424 |
| 権利 | Copyright |
| URI | https://repository.exst.jaxa.jp/dspace/handle/a-is/329613 |
