| タイトル | An SCF and MCSCF description of the low-lying states of MgO |
| 著者（英） | Yarkony, D. R.; Bauschlicher, C. W., Jr.; Silver, D. M. |
| 著者所属（英） | NASA Langley Research Center|Johns Hopkins Univ.|Johns Hopkins Univ. |
| 発行日 | 1980-09-15 |
| 言語 | eng |
| 内容記述 | The paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest. |
| NASA分類 | ATOMIC AND MOLECULAR PHYSICS |
| レポートNO | 80A52315 |
| 権利 | Copyright |
| URI | https://repository.exst.jaxa.jp/dspace/handle/a-is/420217 |
