Theoretical study of the vertical excited states of benzene, pyrimidine, and pyrazine by the symmetry adapted cluster--configuration interaction method
(c) 2007 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 28(2007), 10 vom: 30. Juli, Seite 1658-67 |
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| Weitere Verfasser: | , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2007
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Pyrazines Pyrimidines Benzene J64922108F pyrimidine K8CXK5Q32L |
| Zusammenfassung: | (c) 2007 Wiley Periodicals, Inc. The ground state and the excited states of benzene, pyrimidine, and pyrazine have been examined by using the symmetry adapted cluster-configuration interaction (SAC-CI) method. Detailed characterizations and the structures of the absorption peaks in the vacuum ultraviolet (VUV), low energy electron impact (LEEI), and electron energy loss (EEL) spectra were theoretically clarified by calculating the excitation energy and the oscillator strength for each excited state. We show that SAC-CI has the power to well reproduce the electronic excitation spectra (VUV, LEEI, and EEL) simultaneously to an accuracy for both the singlet and the triplet excited states originated from the low-lying pi --> pi*, n --> pi*, pi --> sigma* and n --> sigma* excited states of the titled compounds. The present results are compared with those of the previous theoretical studies by methods, such as EOM-CCSD(T), STEOM-CCSD, CASPT2 and TD-B3LYP, etc |
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| Beschreibung: | Date Completed 10.08.2007 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |