CH2FCF3与O（1^D）反应机理的理论研究  

Theoretical Studies of Mechanism of Reaction between O(1D) and CH2FCF3

作　　者：胡武洪[1] 申伟[1,2] 李明[3] 

机构地区：[1]涪陵师范学院化学系 [2]西南师范大学化学系重庆400715 [3]西南师范大学化学系

出　　处：《化学学报》2004年第9期854-859,M003,共7页Acta Chimica Sinica

基　　金：重庆市应用基础资助项目 (No .2 0 0 2 7473)

摘　　要：用量子化学密度泛函理论 (DFT)和G3 (MP2 )B3方法 ,对O( 1 D)与CH2 FCF3 的反应进行了研究 .在UB3LYP/ 6 3 1G(d)计算水平上 ,优化了反应势能面上各驻点的几何结构 ,在G3 (MP2 )B3水平上进行了单点计算 ,并利用UB3LYP/ 6 3 11++G( 3df ,3pd)计算的波函数进行了电荷密度分析 .通过内禀坐标 (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 .By means of the density functional theory (DFT) and the G3(MP2)B3 method, the reaction between O( 1D) and CH 2FCF 3 was studied. The geometries of the reactants, the transition states, and the products were completely optimized at the UB3LYP/6 31G(d) computational levels. The electronic densities were also computed at the UB3LYP/6 311++G(3df, 3pd) level. All the transition states were verified by the vibrational analysis and the IRC calculations. The mechanism of the reaction was confirmed.

关 键 词：量子化学 密度泛函理论 DFT 反应势能面 电荷密度分析 内禀坐标计算 振动分析 反应过渡态 反应机理 氢氟烃 臭氧耗损 氧分子 

分 类 号：O621.25[理学—有机化学]