O(1D)与CF3Cl反应的理论研究

用量子化学密度泛函理论（DFT）方法，对O（^1D）与CF3CI的反应进行了研究．在B3LYP／6-311＋G（d），B3LYP／6-311＋G（2df，2pd）计算水平上，优化了反应物、产物、中间体和过渡态的几何构型。并在QCISD（T）／6-311＋＋G（d，p）水平上计算了单点能量，为了确证过渡态的真实性，在B3LYP／6-311＋G（d）水平上进行了振动分析．研究结果表明，O（^1D）与CF3Cl反应中存在4个反应通道，其中生成产物：P1（CF3O＋Cl）和P2（CF3＋CIO）的通道应为主反应通道．

Theoretical Study on Reaction between O(1D) and CF3Cl Reaction

By means of the density functional theory (DFT) methods, the reactions between O( 1D) and CF_3Cl were studied. The geometries for the reactants, products, intermediates and transition states were completely optimized at B3LYP/6-31G(d), B3LYP/6-311+G (2df,2pd) computational levels. The single point calculation of the species was performed by QCISD(T)/6-311++G(d,p) level. All the transition states were verified by frequency analysis. The results show that the reaction system of the title reaction involves four paths, the P1(CF_3O+Cl) and P2(CF_3+ClO) is the dominant reaction path.