Citation: Si Yu, Ruo Zhuang LIU. MCSCF AND VTST STUDIES OF THE REACTION CH(²π)+H₂→CH₃[J]. Chinese Chemical Letters, ;1996, 7(5): 471-474. shu

MCSCF AND VTST STUDIES OF THE REACTION CH(²π)+H₂→CH₃

Si Yu ,
Ruo Zhuang LIU

Department of Chemistry, Beijing Normal University, Beijing 100875

Received Date: 10 October 1995

Fund Project: This work was supported by National Natural Science Foundation or China and the doctcral programme from State Education Commission of China.

The reaction path of the reaction CH(²π)-H₂→CH₃ is traced with IRC theory and MCSCF,6-31G method.On this basis,the dynamical properties and VTST rate constants are investigated.The results show that the curvature of the reaction path is considerable and its effects to rate constants are sensitive.
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