CCl和CCl2（1A1）的结构与势能函数  

The structure and potential energy function of CCl and CCl2（1A1）

作　　者：肖夏杰[1,2] 韩晓琴[3] 

机构地区：[1]河南师范大学物理与信息工程学院,河南新乡453007 [2]河南质量工程职业学院,河南平顶山467000 [3]河南商丘师范学院物理与信息工程系,河南商丘476000

出　　处：《分子科学学报》2011年第6期391-396,共6页Journal of Molecular Science

基　　金：教育部科学技术研究重点资助项目(2060804);河南省创新型科技人才队伍建设工程资助项目(084100510011);河南省高校杰出科研人才创新工程项目(2006KYCX002)

摘　　要：利用Gaussian03软件包,采用多种方法和多种基组对CCl和CCl2分子的基态结构进行优化计算,优选出B3P86/6-311+G(3df)方法对CCl分子进行计算得到基态为X2Π、键长RCCl=0.164 42 nm,谐振频率ωe=886.306 2 cm-1;优选出B3P86/6-311G(2df)方法对CCl2分子进行计算得到基态为X1A1,平衡核间距RC—Cl=0.171 94 nm、键角βCl—C—Cl=109.245 7°、离解能De=3.463 5 eV,并计算出了谐振频率和力常数,其结果与实验值符合很好.并采用多体展式理论推导出CCl2自由基的解析势能函数,其等值势能图准确呈现出CCl2分子的结构特征及能量变化曲线.由此讨论了Cl+CCl和C+ClCl分子反应的势能面特征.可用于研究该分子的微观反应动力学特性.Employing the Gaussian03 calculation software,many methods are used to optimize the possible ground state structures of CCl and CCl2 by multi-basis sets.Selecting the optimal B3P86/6-311＋G（3df）,we can found that the ground state of CCl molecule is X2Π,bond length RCCl=0.164 42 nm,the resonant frequency ωe=886.306 2 cm-1;and the ground state of CCl2 molecule is X1A1,equilibrium nuclear distance RCCl=0.171 94 nm,bond angle βClCCl=109.245 7°,De=3.463 5 eV with the optimal B3P86/6-311G（2df）.In addition,the harmonic frequency and force constants are calculated and agree with experimental values well.The potential energy function of CCl2 is derived from the many-body expansion theory,so the equivalent potential energy can describe the character of CCl2 molecular structure and the energy curve correctly.From this,the characteristics of Cl＋CCl and C＋ClCl based on molecular reaction potential energy surface is discussed,which can describe molecular reaction dynamics successfully.

关 键 词：CCL CCl2 分子结构 势能函数 

分 类 号：O641[理学—物理化学]