物理化学学报 >> 1993, Vol. 9 >> Issue (02): 155-160.doi: 10.3866/PKU.WHXB19930203

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CH与H2分子反应动力学及选态反应的理论研究

刘若庄; 马思渝; 李宗和   

  1. 北京师范大学化学系，北京 100875
  • 收稿日期:1992-09-21 修回日期:1992-11-16 发布日期:1993-04-15
  • 通讯作者: 刘若庄

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

Liu Ruo-Zhuang; Ma Si-Yu; Li Zong-He   

  1. Department of Chemistry, Beijing Normal University, Beijing 100875
  • Received:1992-09-21 Revised:1992-11-16 Published:1993-04-15
  • Contact: Liu Ruo-Zhuang

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关键词: 次甲基, 从头算, 变分过渡态, 分子反应动力学, 振动选态反应速率常数

Abstract: 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.

Key words: Methylidyne, Ab initio calculation, Variational transition state, Reaction dynamics, Vibrational-state-selected rate constant