A Theoretical Determination of the Low-lying Electronic States of the p -Benzosemiquinone Radical Anion
✍ Scribed by Pou-Amérigo, Rosendo; Serrano-Andrés, Luis; Merchán, Manuela; Ortí, Enrique; Forsberg, Niclas
- Book ID
- 126961728
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 127 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0002-7863
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📜 SIMILAR VOLUMES
The low-lying electronic states of the CCCF radical and its ionic states have been investigated systematically using the complete active space self-consistent field (CASSCF) and multiconfiguration second-order perturbation theory (CASPT2) methods in conjunction with aug-cc-pVTZ basis set. To investi
Ab initio CI calculations have been performed for the X \* Z', A \*R, and B' \*Z\* states of MgH, correlating ordy the three valence electrons. This procedure is found to give good agreement with experimental data. In particular, we fmd that the B' state is w&ly bound with re = 4.9 au and exhibits s