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O（1D）与CF2HCl反应的理论研究
Theoretical Study on Reaction between O（1D） and CF2HCl
【摘要】 用量子化学密度泛函理论 (DFT)和G3B3方法 ,对O (1D)与CF2 HCl的反应进行了研究 .在B3LYP/6 3 11+G (d) ,B3LYP/6 3 11+G(2df ,2pd)和G3B3计算水平上 ,优化了反应势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
【Abstract】 By means of the density functional theory (DFT) and G3B3 method, the reaction between O( 1D) and CF 2HCl 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.
【基金】 重庆市应用基础研究 (No.2 0 0 2 7473)资助项目
- 【文献出处】 化学学报 ,Acta Chimica Sinica , 编辑部邮箱 ,2003年08期
- 【分类号】O621.25
- 【被引频次】3
- 【下载频次】63