| Theoretical studies on the reaction path and dynamics of the reaction CH_3+H_2O→CH_4+OH |
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| 作者姓名： | 马思渝 刘若庄 |
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| 作者单位： | Department of Chemistry，Beijing Normal University，Beijing 100875，China，Department of Chemistry，Beijing Normal University，Beijing 100875，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China |
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| 摘 要： | The reaction path, the dynamical properties along the reaction path and CVT rate constants are computed by the ab initio MO method, the reaction path Hamiltonian theory and the variational transition state theory. The results show that the effect of the electron correlation energy on activation barrier is large, the recrossing and tunneling effects exist in the reaction.
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