CuTe,Cu_2和Cu_2Te的结构与势能函数  

Structure and Potential Energy Functions of CuTe,Cu_2 and Cu_2Te Molecules

作　　者：黄多辉[1] 王藩侯[1] 朱正和[2] 

机构地区：[1]宜宾学院计算物理重点实验室,四川宜宾644007 [2]四川大学原子分子物理研究所,四川成都610065

出　　处：《计算物理》2009年第5期781-785,共5页Chinese Journal of Computational Physics

基　　金：四川省青年科技基金(03ZQ026-061);四川省青年项目(07ZB104)资助项目

摘　　要：在Cu和Te的RECP(Relativistic Effective Core Potential)近似下,运用B3LYP方法,在LANL2DZ基组水平上对CuTe,Cu2和Cu2Te分子体系的结构进行优化计算.结果表明,CuTe和Cu2分子的基电子状态分别为2Π和1∑g+,Cu2Te分子的基态为单重态的C2V构型,其电子状态为1A1.同时还计算了Cu2Te分子基态的离解能、力常数和振动频率.采用最小二乘法拟合出CuTe和Cu2分子Murrell-Sorbie势能函数参数.在此基础上,运用多体展式理论方法导出Cu2Te分子基态势能函数的解析表达式,其势能面准确复现了平衡态的结构特征.With relativistic effective cores potential （RECP） for Cu and Te atom, B3LYP method with LANL2DZ basis set is used to optimize structure of CuTe,Cu2 and Cu2Te molecules. It shows that the ground state of CuTe and Cu2 molecules is 2Π and 1 ∑s＋ respectively and the ground state of Cu2Te molecule is C2v symmetry 1A1 state. Dissociation energy, harmonic frequency and force constant are calculated. Murrell- Sorbie potential energy functions of CuTe and Cu2 molecules are fitted by least square fitting. Potential energy function of Cu2 Te ground state is given by many-body expansion theory. Potential surface shows clearly structure of Cu2Te molecule at ground state.

关 键 词：Cu2Te 密度泛函方法 多体展式理论 势能函数 

分 类 号：O561.1[理学—原子与分子物理]