AuX(X=Al,Ga,In)分子的势能函数与稳定性的密度泛函研究

Density functional study of potential energy function and stability of AuX (X=Al, Ga, In) molecules

根据原子分子反应静力学原理导出了AuX(X=Al,Ga,In)分子基态电子状态及其离解极限,并在B3LYP/LANL2DZ水平上计算了平衡几何、振动频率和解离能。利用Murrell-Sorbie函数拟合出了解析势能函数,并计算出光谱参数和力常数。计算结果表明该分子体系是稳定存在的,其中AuAl分子具有强较的稳定性。

The ground electronic states and the dissociation limit for AuX （ X = AI, Ga, In） （ ^1∑^＋） have been derived by Atomic and Molecular Reaction Statics. The equilibrium geometries, vibrational frequencies and dissociation energies have been calculated at B3LYP/LANL2DZ theoretical level. The potential functions for title species are constructed by fitting the energy curves to a Murrell - Sorbie function, and the spectral data and force constants are derived. The results show that AuAI is more stable specie.