Spin-orbit ab initio investigation of the photodissociation of C2H5Br |
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| Authors: | Wen-Zuo Li Yu-Wei Pei Cui-Ping Xiao Qing-Zhong Li Jian-Bo Cheng |
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| Affiliation: | 1. College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People’s Republic of China
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| Abstract: | The photodissociation of ethyl bromide (C2H5Br) has been investigated by spin-orbit (SO) ab initio calculations. The vertical excitation energies of some excited states for C2H5Br were calculated. The potential energy curves of C2H5Br along the C–Br dissociation coordinate were calculated by multistate second-order multiconfigurational perturbation theory in conjunction with spin-orbit (SO) interaction through complete active space state interaction (MS-CASPT2/CASSI-SO). The calculated results clearly assigned the experimentally observed photodissociation channels leading to C2H5 + Br (2P3/2) and C2H5 + Br*(2P1/2). |
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