六参数高精度双原子分子解析势能函数

High Precision Analytic Diatomic Molecular Potential Functions with Six Parameters

提出一种构造解析势能函数的新方法,得到一种六参数解析势能函数,该势能函数适用于多种基本类型的双原子分子.用同核中性基态双原子分子Li2-X1Σg+、Na2-X1Σg+,异核带电基态双原子分子离子(BC)--X3∏,异核中性激发态双原子分子PbS-A1Σ+、BaO-A1Σ,异核带电激发态双原子分子离子(CS)+-A2∏,同核中性激发态双原子分子K2-B1∏u,同核带电激发态双原子分子离子N2+-B2Σu+等共36个算例对该势能函数进行验证,计算结果与RKR(Rydberg-Klein-Rees)数据或振动能谱实验数据高精度符合.同时发现,在分子振动能谱计算精度方面,该势能函数总体上优于Murrell-Sorbie势能函数.

A method for constructing analytical diatomic molecular potential energy functions is proposed. The potential energy function is examined with 36 diatomic molecules or ions--homonuclear ground-state of neutral diatomic molecules Li2-X1Σg＋、Na2-X1Σg＋, heternuclear ground-state of charged diatomic molecular ion （BC）--X3∏, heternuclear excitation-state neutral diatomic molecules PbS-A1Σ＋、BaO-A1Σ, heternuclear excitation-state of charged diatomic molecular ion （CS）＋-A2∏, homonuclear excitation-state of neutral diatomic molecule K2-B1∏u, homonuclear excitation-state for charged diatomic molecule N2＋-B2Σu＋ etc. Vibrational energy levels of molecules calculated are consistent with RKR data （Rydberg-Klein-Rees） and experimental data in high- precision. It shows that the potential energy function is superior to Murrell-Sorbie potential in calculating vibrational energy levels of molecules.