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| MCSCF and VTST studies of reaction CH + H_2→CH_3 | |
| 作者姓名： | 马思渝 刘若庄 |
| 作者单位： | Department of Chemistry. Beijing Normal University，Beijing 100875，China，Department of Chemistry. Beijing Normal University，Beijing 100875，China |
| 基金项目： | Project supported by the National Natural Science Foundation of China |
| 摘 要： | The reaction path of CH+H2→CH3 is traced with Fukui's IRC theory and MCSCF/6-31G method. On this basis. the dynamical properties along the reaction path and variational transition state theory, (VTST. including CVT, ICVT,μVT and US methods) rate constants are investigated. The results show that the recrossing effect is small, but the curvature effect on rate constant is considerable and it must be taken into account in theoretical study. |
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