Theoretical studies on the reaction path and dynamics of the reaction CH3+H2O->CH4+OH

被引：0
作者：
Ma, SY
Liu, RZ
机构：
来源：
SCIENCE IN CHINA SERIES B-CHEMISTRY | 1996年 / 39卷 / 01期
关键词：
methyl radical; hydroxyl radical; ab initio calculation; variational transition state; reaction dynamics;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
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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页码：37 / 44
页数：8
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