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 。
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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2003年第8期1251-1255,共5页
Acta Chimica Sinica
基金
重庆市应用基础研究 (No.2 0 0 2 7473)资助项目
