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Au₂、Au₃小团族分子的结构和势能函数

Structure and potential energy function of Au₂ and Au₃ molecule

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【Author】 MAO Hua-ping~(1,2),YANG Lan-rong~2,ZHU Zheng-he~1(1.Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China;2.Department of Science and Technology,Chongqing Three-Gorge College,Wanzhou 404000,China)

【机构】四川大学原子分子物理所；重庆三峡学院科技处；四川大学原子分子物理所四川成都610065重庆三峡学院科技处；重庆万州404000；四川成都610065；

【Abstract】 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.更多还原