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

作　　者：刘凤丽[1] 钱妍[1] 杨卫卫[1] 

机构地区：[1]黑龙江大学物理科学与技术学院,黑龙江哈尔滨150080

出　　处：《黑龙江大学自然科学学报》2007年第3期345-348,共4页Journal of Natural Science of Heilongjiang University

基　　金：国家自然科学基金资助项目(10274015);黑龙江省教育厅基金资助项目(10551253)

摘　　要：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.

关 键 词：AuX(X=Al Ga In)分子 势能函数 稳定性 密度泛函(B3LYP) 

分 类 号：O561[理学—原子与分子物理]