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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
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)
