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.
出处
《黑龙江大学自然科学学报》
CAS
北大核心
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
