| 1,2-C_2H_4BrCl分子光解离机制的理论研究 |
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| 引用本文： | 李文佐,裴玉微,肖翠平. 1,2-C_2H_4BrCl分子光解离机制的理论研究[J]. 烟台大学学报(自然科学与工程版), 2014, 0(2): 102-106 |
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| 作者姓名： | 李文佐 裴玉微 肖翠平 |
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| 作者单位： | 烟台大学化学化工学院,山东烟台264005 |
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| 基金项目： | 国家自然科学基金资助项目（21103145）;山东省自然科学基金资助项目（ZR2009BQ006）;烟台大学博士科研基金资助项目（HY05B30）. |
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| 摘 要： | 采用考虑了旋轨耦合的从头算方法计算研究了1,2-C2H4BrCl的光解.计算了1,2-C2H4BrCl分子的若干电子态的垂直激发能.用MS-CASPT2/CASSI-SO方法计算了1,2-C2H4BrCl分子C-Br解离的势能曲线.根据计算结果清晰地指认了1,2-C2H4BrCl分子的解离通道:C2H4Cl+Br(2P3/2)和C2H4Cl+Br*(2P1/2).
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| 关 键 词： | -CHBrCl 光解 CASSCF CASPT |
Theoretical Investigation of Photodissociation of 1,2-C2H4BrCl |
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| LI Wen-zuo,PEI Yu-wei,XIAO Cui-ping. Theoretical Investigation of Photodissociation of 1,2-C2H4BrCl[J]. Journal of Yantai University(Natural Science and Engineering edirion), 2014, 0(2): 102-106 |
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| Authors: | LI Wen-zuo PEI Yu-wei XIAO Cui-ping |
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| Affiliation: | (School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, China) |
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| Abstract: | The photodissociation of 1,2-C2H4BrCl has been investigated by spin-orbit ab initio calculations.The vertical excitation energies of some excited states for 1,2-C2H4BrCl are calculated.The potential energy curves of 1,2-C2H4BrCl along the C-Br dissociation coordinate are calculated by multistate second order multiconfigurational perturbation theory in conjunction with spin-orbit interaction through complete active space state interaction （MSCASPT2/CASSI-SO）.On the basis of the calculated results,the photodissociation channels of 1,2-C2H4BrCl molecule are assigned to C2H4Cl ＋ Br （2p3/2） and C2H4Cl ＋ Br ＊ （2p1/2）. |
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| Keywords: | 1,2-C2H4BrCl photodissociation CASSCF CASPT2 |
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