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化学学报
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化学学报 ›› 2003, Vol. 61 ›› Issue (8): 1251-1255. 上一篇    下一篇

研究论文

O（~1D）与CF_2HCl反应的理论研究

李明;申伟;唐典勇   

  1. 西南师范大学化学系
  • 发布日期:2003-08-15

Theoretical Study on Reaction between O(~1D) and CF_2HCl

Li Ming;Shen Wei;Tang Dianyong   

  1. Department of Chemistry, Southwest China Normal University
  • Published:2003-08-15

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用量子化学密度泛函理论（DFT）和G3B3方法，对为（~1D）与CF_2HCl的反应 进行了研究，在B3LYP/6-311+G(d)，B3LYP/6-311+G(2df,2pd)和G3B3计算水平上， 优化了反应热能面上各驻点的几何结构，通过内禀反应坐标（IRC）计算和振动分 析，对反应过渡态进行了确认，并确定了反应机理。

关键词: 氯氟甲烷, 反应机理, 密度泛函理论, 过渡态理论

By means of the density functional theory (DFT) and G3B3 method, the reaction between O(~1D) and CF2HCI was studied. The geometries for the reactants, the transition states and the products were completely optimized at the B3LYP/6-311 + G(d), B3LYP/6-311 + G(2df, 2pd) and G3B3 computational levels. All the transition states are verified by the vibrational analysis and the internals reaction coordinate calculations. The mechanism of the reaction is confirmed.

Key words: CF2HCl, REACTION MECHANISM, DFT, TRANSITION STATE THEORY

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