AuY、Au_2Y分子的结构和势能函数  

Structure and potential energy function of AuY and Au_2Y molecule

作　　者：毛华平[1] 杨兰蓉[1] 朱正和[2] 

机构地区：[1]重庆三峡学院科技处万州,404000 [2]四川大学原子与分子物理所,成都610065

出　　处：《原子与分子物理学报》2005年第2期337-341,共5页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(批准号:(10276028)资助的课题

摘　　要：用密度泛函DFT中的B3LYP方法,选择LANL2DZ基组,对AuY、Au2Y分子的结构进行优化,得到了它们的平衡几何构型和谐振频率。采用最小二乘法拟合出AuY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;并通过多体展示理论导出Au2Y分子的势能函数,正确地反应了其平衡构型特征。Density functional (B3LYP) method has been used to optimize the structures of AuY and Au_2Y molecule,whose equilibrium nuclear distance, dissociation energies, spectral constances and harmonic frequencies have been obtained. The Murrell-Sorbie potential energy function of AuY molecule has been derived to be fitted to ab initio data through the least square fitting, and the potential energy function of Au_2Y is driven by many-body expansion theory.

关 键 词：AuY Au2Y 密度泛函 势能函数 

分 类 号：O561.1[理学—原子与分子物理]