AunAl(n=1,2)分子的结构与势能函数的密度泛函研究

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...

Density-functional theory study of structures and potential energy functions for Aun A1 (n = 1, 2) molecules

The unrestricted density-functional method (UB3P86) has been used to optimize the pos sible structures of Aun Al(n = 1,2) molecules. The results show that for AuA1 molecule the ground state is in 1 ∑ + electronic state, and for Au2 AI the ground state structure is predicted as a bent structure with C2v (2A1) symmetry. The parameters of structure are RAu-Al ＝ 0.234 3nm, RAn-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 Au2A1 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.