卤代甲烷阳离子的电子态与卤解离的理论研究

The oretical Study on Electronic States and Halogen Dissociations of the Halogenmethane Cation

卤代烃已经成为了分子反应动力学的一个重要研究对象。量子化学理论工作能正确解释实验现象,全面透彻的理解卤代烃的光解动力学机制。在CASPT2水平上对卤代甲烷阳离子(CH3F+、CH3F+、CH2ClF+、CH2F2+、CH2Cl2+、CHClF2+和CF2Cl2+)电子态的精确计算,对于实验上存在分歧的或不能指认的电子态进行了指认。

Halohydrocarbon is an important research object in molecular reaction dynamics.Theoretical study can interpret the experimental phenomena correctly and understand the photolysis dynamics mechanism comprehensively.In this paper,we calculate the electronic states of of halogenmethane cation（CH3F^＋,CH3F^＋,CH2ClF^＋,CH2F2^＋,CH2Cl2^＋,CHClF2^＋,and CF2Cl2^＋） at CASPT2 level,and assign the electronic states that can not be assigned exactly in the experimental papers.