六参数高精度双原子分子解析势能函数

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-X¹Σ_g⁺、Na₂-X¹Σ_g⁺,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⁺-B²Σ_u⁺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.

High Precision Analytic Diatomic Molecular Potential Functions with Six Parameters

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-X1+g,Na2-X1+g,heternuclear ground-state of charged diatomic molecular ion(BC)——X3∏,heternuclear excitation-state neutral diatomic molecules PbS-A1+,BaO-A1,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 N+2-B2+uetc.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.