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- Title
Assignment on the X, A, B, C, and D states of the C<sub>6</sub>H<sub>5</sub>Br<sup>+</sup> cation based on high-level calculations.
- Authors
Li, Wen‐Zuo; Cheng, Jian‐Bo; Li, Qing‐Zhong; Gong, Bao‐An; Sun, Jia‐Zhong
- Abstract
Geometries, frequencies, and energies of the 12B1, 12A2, 12B2, 22B1, 22B2, and 12A1, of the C6H5Br+ ion were calculated by using CASSCF and CASPT2 methods in conjunction with an ANO-RCC basis. The CASPT2//CASSCF adiabatic excitation energies and CASPT2 relative energies for the six states are in good agreement with experiment. The X, A, B, C, and D electronic states of the C6H5Br+ ion were assigned to be X2B1, A2A2, B2B2, C2B1, and D2B2 based on the CASSCF and CASPT2 calculations. The assignment on the D state of the C6H5Br+ ion is different from the previously published works. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
- Subjects
QUANTUM chemistry; PHYSICAL &; theoretical chemistry; IONS; ELECTRONICS; CATIONS; PHYSICAL sciences
- Publication
International Journal of Quantum Chemistry, 2010, Vol 110, Issue 14, p2683
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.22391