HOCl分子基态(X^1A')的分析势能函数  

Analytic potential energy function for the ground state of HOCl molecule

作　　者：伍冬兰[1,2] 裴立荣 谢安东[1] 万慧军[1] 

机构地区：[1]井冈山大学数理学院,江西吉安343009 [2]四川大学原子与分子物理研究所,四川成都61006 [3]江西吉水第二中,江西吉水31006

出　　处：《西南民族大学学报（自然科学版）》2009年第1期143-146,共4页Journal of Southwest Minzu University(Natural Science Edition)

基　　金：江西省教育厅科技项目(2006263;2007326);江西省科技厅计划指导性项目(200621);井冈山大学(JZ0714)资助项目

摘　　要：应用群论及原子分子反应静力学方法推导了HOCl分子的电子态及其离解极限,采用B3P86方法,在CC-PVTZ水平上,优化出HOCl基态分子稳定构型为单重态的Cs构型,其平衡核间距RH-O=0.0965nm、RCl-O=0.1692nm、∠HOCl=102.9°,能量为-536.5061a.u..同时计算出基态的简正振动频率:对称伸缩振动频率ν(A')=769.6cm-1,弯曲振动频率ν(A')=1273.3cm-1和反对称伸缩振动频率ν(A')=3805.8cm-1.在此基础上,使用多体项展式理论方法,导出了基态HOCl分子的全空间解析势能函数,该势能函数准确再现了HOCl(Cs)平衡结构.The equilibrium geometry of HOC1 molecule is calculated on the computational levels of density functional theory （DFT）. The possible electronic states and reasonable dissociation limits for the ground state of HOC1 molecules are determined based on atomic and molecular reaction statics. Similarly, the force constants, dissociation energy and harmonic frequency are calculated, and finally, the analytic potential energy function of HOC1 molecule is derived using many-body expansion theory for the first time, which successfully describes the equilibrium geometry of HOC1.

关 键 词：HOCl分子 多体项展式理论 全空间解析势能函数 

分 类 号：O561.4[理学—原子与分子物理]