中文摘要：

运用Gaussian09程序包，引入QCISD、QCISD（T）、CCSD等方法，配合多种基组对CFCl自由基的结构进行优化，选出最优方法QCISD（T）／6-311＋＋G（2df）进一步计算出谐振频率，结果与实验值符合很好．对离解能、力常数等也进行了计算，在此基础上推导出CFCl自由基基态的多体展式势能函数，其等值势能图正确反映了CFCl自由基的结构特征及势阱深度，进一步讨论了Cl＋CF→CFCl、F＋CCl→CFCl、C＋FCl→CFCl反应的静态势能面特征．这些结果可用于微观反应动力学的研究．

英文摘要：

QCISD, QCISD （T）, CCSD method has been used to optimize the possible ground -state struc tures of CFC1 molecule using multiple basis sets in Gaussian09. The harmonic frequency has been calculated in QCISD （T）/6 - 311 ＋ ＋ G （2df）, whose resulf agree with experimental values well. The dissociation energy, force constants have been calculated. The potential energy functions of CFC1 have been derived from the many - body expansion theory. The potential energy diagram have been verified structure characteristics and potential depth From this,the characteristics of C1 ＋ CF,F ＋ CC1,C ＋ FC1 based on molecular reaction potential energy surface is discussed, which can describe molecular reaction dynamics successfully.