A theoretical investigation of the excited states of OCLO radical, cation, and anion using the CASSCF/CASPT2 method
Using the complete active space self-consistent field method with a large atomic natural orbital basis set, 10, 13, and 9 electronic states of the OClO radical, OClO(+) cation, and OClO(-) anion were calculated, respectively. Taking the further correlation effects into account, the second-order pert...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 28(2007), 2 vom: 30. Jan., Seite 467-77 |
|---|---|
| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2007
|
| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |