Au_2、Au_3小团族分子的结构和势能函数  

Structure and potential energy function of Au_2 and Au_3 molecule

作　　者：毛华平[1] 杨兰蓉[2] 朱正和[1] 

机构地区：[1]四川大学原子分子物理所,四川成都610065 [2]重庆三峡学院科技处,重庆万州404000

出　　处：《化学研究与应用》2005年第3期417-420,共4页Chemical Research and Application

基　　金：国家自然科学基金(70276028)资助的课题.

摘　　要：Density functional （B3LYP）method with relativistic effective core potential （RECP）was used to optimize the structures of Au2 and Au3 molecule,whose equilibrium nuclear distance,dissociation energies,spectral constances and harmonic frequencies were obtained.The Murrell-Sorbie potential energy function of Au2 moleoule was derived to be fitted to ab initio data through the least square fitting,and the potential energy function of Au3 is driven by many-body expansion theory.Density functional (B3LYP)method with relativistic effective core potential (RECP)was used to optimize the structures of Au_2 and Au_3 molecule,whose equilibrium nuclear distance,dissociation energies,spectral constances and harmonic frequencies were obtained.The Murrell-Sorbie potential energy function of Au_2 moleoule was derived to be fitted to ab initio data through the least square fitting,and the potential energy function of Au_3 is driven by many-body expansion theory.

关 键 词：Au2 Au3 团簇 密度泛函 势能函数 

分 类 号：O561.1[理学—原子与分子物理]