Assignment on the X,A, B,C, and D states of the C6H5Br+ cation based on high‐level calculations |
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| Authors: | Wen‐Zuo Li Jian‐Bo Cheng Qing‐Zhong Li Bao‐An Gong Jia‐Zhong Sun |
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| Institution: | 1. Laboratory of Theoretical and Computational Chemistry, Science and Engineering College of Chemistry and Biology, Yantai University, Yantai 264005, People's Republic of China;2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic Of China |
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| 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 |
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| Keywords: | C6H5Br+ excited state CASSCF CASPT2 |
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