Au_nAl(n=1,2)分子的结构与势能函数的密度泛函研究(英文)  被引量:1

Density-functional theory study of structures and potential energy functions for Au_nAl(n=1,2) molecules

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作  者:刘凤丽[1] 孙纪勃[1] 何水汉[1] 李艳荣[1] 张守娟[1] 钱妍[1] 

机构地区:[1]黑龙江大学物理科学与技术学院,哈尔滨150080

出  处:《黑龙江大学自然科学学报》2011年第2期258-266,270,共10页Journal of Natural Science of Heilongjiang University

基  金:Supported by Education Department of Heilongjiang Province(11533046);the Academic Scientific and Technological Innovative Projects of Heilongjiang University University Students

摘  要:采用非限制密度泛函UB3P86方法研究了AunAl(n=1,2)分子的结构和势能函数.结果表明:AuAl分子的基态电子态是1∑+,Au2Al分子的基态结构为具有C2v(2A1)对称性的弯曲结构,平衡核间距RAu-Al=0.234 3 nm,RAu-Au=0.427 1 nm,结合能Eb=5.32 eV.同时采用最小二乘法拟合出AuAl和Au2分子的Murrell-Sorbie势能函数,计算出光谱参数和力常数.用多体项展式理论推导了基态Au2Al分子的解析势能函数,其等值势能图准确再现了基态Au2Al分子的结构特征及其势阱深度与位置.The unrestricted density-functional method(UB3P86) has been used to optimize the possible structures of AunAl(n=1,2) molecules.The results show that for AuAl molecule the ground state is in 1∑+ electronic state,and for Au2Al the ground state structure is predicted as a bent structure with C2v(2A1) symmetry.The parameters of structure are RAu-Al=0.234 3 nm,RAu-Au=0.427 1 nm,the binding energy Eb=5.32 eV,respectively.The analytical potential functions for AuAl and Au2 has been derived by fitting the calculated values to the Murrell-Sorbie(M-S) potential energy function.The force constants and the spectroscopic parameters are obtained.The potential energy function of Au2Al molecule is derived by many-body expansion theory.The contours of the potential clearly reproduce the character of the ground-state Au2Al molecule in equilibrium structure.

关 键 词:密度泛函UB3P86方法 AunAl(n=1 2)分子 结构 势能函数 

分 类 号:O561.1[理学—原子与分子物理]

 

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