CFCl自由基的从头算与势能曲线  

The ab initio and potential energy curve of CFCl molecular

作　　者：韩晓琴[1] 

机构地区：[1]商丘师范学院物理与电气信息学院,河南商丘476000

出　　处：《云南大学学报（自然科学版）》2013年第6期767-772,共6页Journal of Yunnan University(Natural Sciences Edition)

基　　金：国家自然科学基金(11247295)

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.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.

关 键 词：CFCl 从头算 势能函数 

分 类 号：O561.1[理学—原子与分子物理]