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

  • 摘要: 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-B1u,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.

     

    Abstract: 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-X1g+,Na2-X1g+,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-B1u,homonuclear excitation-state for charged diatomic molecule N2+-B2u+ 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.

     

/

返回文章
返回