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Citation: Liu Ruo-Zhuang, Ma Si-Yu, Li Zong-He. Theoretical Study on the Dynamic Properties and State-Selected rate Constants of the Reaction CH(⁴Σ^-)+H₂→CH₂(³B₁)+H[J]. Acta Physico-Chimica Sinica, ;1993, 9(02): 155-160. doi: 10.3866/PKU.WHXB19930203 shu

Theoretical Study on the Dynamic Properties and State-Selected rate Constants of the Reaction CH(⁴Σ^-)+H₂→CH₂(³B₁)+H

1.
Department of Chemistry, Beijing Normal University, Beijing 100875

Received Date: 21 September 1992
Available Online: 15 April 1993

Tbe reaction path (IRC or MEP) of the reaction CH(~4∑~-)+H_2→CH_2(~3B_1)+H has been traced by Fukui's theory and ab initio calculation. Furthermore, the dynamic properties along the reaction path and CVT rate constants have been investi-gated by reaction path Hamiltonian theory and variational transition state theory. On this basis, the adiabatic and diabatic vibrational-state-selected rate constants were calculated. The results show that the effects of CVT method are notable, and the rate enhancement is also notable while H_2 stretch mode is vibrationally excited.
- Methylidyne; Ab initio calculation; Variational transition state; Reaction dynamics; Vibrational-state-selected rate constant
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通讯作者: 陈斌, bchen63@163.com

Theoretical Study on the Dynamic Properties and State-Selected rate Constants of the Reaction CH(⁴Σ^-)+H₂→CH₂(³B₁)+H