重金属钋化物分子MPo(~2∏),(M=Cu,Ag,Au)的结构和势能函数(英文)

Structures and potential functions of coinage metal polonide molecules MPo(X^2∏),(M=Cu,Ag,Au)

利用相对论小核赝势研究了重金属钋化物分子MPo(X2∏),(M=Cu,Ag,Au).用群论方法结合原子分子反应静力学原理导出了分子的基电子状态和相应的离解极限,并在各种电子相关理论水平上计算了它们的平衡几何和振动频率.在此基础上用Murrell-Sorbie函数形式拟和势能曲线,得到了总的解析势能函数,并计算出了光谱数据和力常数.

The coinage metal polonide molecules MPo（X^2Ⅱ）, （M = Cu, Ag, Au） have been studied using standard small-core relativistic pseudopotentials. The ground electronic states and corresponding reasonable dissociation limits are deduced with the group theory and the principle of atomic and molecule reaction statics. The equilibrium geometries and vibrational frequencies are calculated at the several theoretical levels of electron correlation methods. The total space analytical potential functions for species are constructed by fitting the energy curves as Murrell-Sorbie function, and spectroscopic data and force constants are derived from it. This investigation constitutes the first theoretical study of MPo, （M= Cu, Ag, Au） systems.