H_2和HCl分子基态的势能函数  

Potential Energy Functions of the Ground State of H_2 and HCl

作　　者：庞礼军[1] 令狐荣锋[1] 龚伦训[1] 汪荣凯[1] 杨向东[2] 

机构地区：[1]贵州师范大学理学院 [2]四川大学原子与分子物理研究所,成都610065

出　　处：《西南大学学报（自然科学版）》2007年第11期66-69,共4页Journal of Southwest University(Natural Science Edition)

基　　金：国家自然科学基金资助项目(10574096);贵州省教育厅自然科学重点资助项目(2005105);中国物理教育学会基金资助项目(35120)

摘　　要：运用电子相关耦合簇方法QCISD和基组6-311++G(3df,3pd)优化计算了H2,HCl分子基态的平衡间距、能量、离解能.对H2分子、HCl分子基态进行了单点能扫描计算,采用最小二乘法拟合标准Murrell-Sorbie函数得到了相应的势能函数,以及相应的光谱常数、力常数,计算结果与实验数据吻合.The equilibrium structure and dissociation energy of H2 and HCl molecules at the ground state are calculated and optimized using quantum chemistry methods QCISD at the 6-311＋ ＋G（3df, 3pd）basis set. The equilibrium nuclear distance is in good agreement with experiment data. The analytic potential energy functions of H2 and HCl at the ground state are derived by least square fitting to the Murrell-Sorbie function, and the force constants and the optical constants are calculated. All calculating results are in good agreement with the experimental data.

关 键 词：H2分子 HCL分子 基态 势能函数 

分 类 号：O561.4[理学—原子与分子物理]