CFCl自由基的从头算与势能曲线

The ab initio and potential energy curve of CFCl molecular

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.

Abstract: QCISD,QCISD(T),CCSD method has been used to optimize the possible ground-state structures of CFCl 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 CFCl 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 Cl+CF,F+CCl,C+FCl based on molecular reaction potential energy surface is discussed,which can describe molecular reaction dynamics successfully.