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Spin-orbit ab initio investigation of the photodissociation of C2H5Br

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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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Acknowledgments

This research was supported by the National Natural Science Foundation Committee of China (No. 21103145), the Natural Science Foundation of Shandong Province (No. ZR2009BQ006) and the Fund for Doctor of Yantai University (No. HY05B30). Professor Cheng acknowledges support by the Open fund (SKLSSM201216) of the State Key Laboratory of Supramolecular Structure and Materials, Jilin University.

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People’s Republic of China

    Wen-Zuo Li, Yu-Wei Pei, Cui-Ping Xiao, Qing-Zhong Li & Jian-Bo Cheng

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  1. Wen-Zuo Li
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  2. Yu-Wei Pei
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  3. Cui-Ping Xiao
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  4. Qing-Zhong Li
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Correspondence to Wen-Zuo Li.

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Li, WZ., Pei, YW., Xiao, CP. et al. Spin-orbit ab initio investigation of the photodissociation of C2H5Br. Struct Chem 24, 1591–1595 (2013). https://doi.org/10.1007/s11224-013-0201-9

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  • DOI: https://doi.org/10.1007/s11224-013-0201-9

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