Ag_2La分子的结构与势能函数  

Structure and potential energy function of Ag_2La molecule

作　　者：刘凤丽[1] 孙纪勃[1] 郝远军[1] 李艳荣[1] 张守娟[1] 钱妍[1] 

机构地区：[1]黑龙江大学物理科学与技术学院,哈尔滨150080

出　　处：《原子与分子物理学报》2011年第5期802-808,共7页Journal of Atomic and Molecular Physics

基　　金：黑龙江省教育厅资助项目(11533046);黑龙江大学学生学术科技创新项目资助

摘　　要：采用密度泛函理论DFT中的UB3LYP方法，对AgzLa分子的结构进行优化，得到Ag2La分子基态结构为具有C2v对称性的弯曲结构，电子态为2A1，结合能为3．48eV．采用最小二乘法拟合出Ag2和AgLa分子的Murrell—Sorbie势能函数，在此基础上推导出光谱数据和力常数；通过多体展示理论导出基态AgzLa分子的势能函数，其等值势能图准确再现了AgzLa分子的结构特征及其势阱深度与位置．Density functional（UB3LYP）method has been used to optimize the structures of Ag2La molecule. The results show that the ground state of Ag2La molecule has C2v symmetry and is in the 2A1 state. The binding energy Eb is 3.48 eV. The Murrell-Sorbie potential energy functious of AgLa and Ag2 molecule have been derived to be fitted to ab initio data through the least square fitting. The potential energy function of Ag2La is driven by many-body expansion theory. The potential energy functions describe correctly the configuration and the dissociation energy of the ground-state molecule.

关 键 词：AgLa Ag2La 密度泛函理论 势能函数 

分 类 号：O561.1[理学—原子与分子物理]