Theoretical investigation on o-, m-, and p-chlorotoluene photodissociations at 193 and 266 nm |
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Authors: | Tian Yan-Cong Liu Ya-Jun Fang Wei-Hai |
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Institution: | College of Chemistry, Beijing Normal University, Beijing 100875, People's Republic of China. |
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Abstract: | Photodissociations of the o-, m-, and p-chlorotoluene at 193 and 266 nm were investigated by ab initio calculations with and without spin-orbit interaction. The experimentally observed photodissociation channels were clearly assigned by multistate second order multiconfigurational perturbation theory (MS-CASPT2) calculated potential energy curves. The dissociation products with spin-orbit-coupled states of Cl*(2P1/2) and Cl(2P3/2) were identified by MS-CASPT2 in conjunction with spin-orbit interaction through complete active space state interaction (MS-CASPT2/CASSI-SO) calculations. The effects of methyl rotation and substituent on the photodissociation mechanism were discussed in detail. |
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