Cu_2、Au_2和CuAu小团簇分子结构与势能函数  

On the Structures and Potential Energy Functions of Cu_2,Au_2 and CuAu

作　　者：毛华平[1] 

机构地区：[1]重庆三峡学院化工与环境科学系,重庆万州404000

出　　处：《重庆三峡学院学报》2007年第3期104-105,共2页Journal of Chongqing Three Gorges University

基　　金：重庆市教委(KJ051105);重庆市万州区科委资助课题。

摘　　要：在相对论有效原子实势(RECP)近似和密度泛函(B3LYP)方法基础上,选择LANL2DZ双ζ基组研究了Cu_2和CuAu小团簇分子基态的结构与势能函数,导出了光谱数据。研究结果表明: Cu_2和CuAu小团簇分子基态分别为X^1Σ_(?)^+和X^1Σ,基态函数均可用Murrell-Sorbie函数来表达。Based on the method of relativity theory effective core potential （RECP） and density functional theory （B3LYP）, the author chooses LANL2DZ basis set to studying the structure and properties of the ground states of Cu2, Au2 and CuAu radicals and potential energy function, and obtaining the spectroscopic data. The results from the investigation suggest that the ground states are X^1∑g^＋ for Cu2, X^1∑g^＋ for Au2 and X^1∑ for CuAu respectively, and state function could expressed by Murrell-Sorbie function.

关 键 词：有效原子实势 密度泛函 势能函数 

分 类 号：O561.1[理学—原子与分子物理]