H_2,HF分子结构及势能函数对比研究

Contrastive Studies of Potential Energy Functions for H_2 and HF

通过二次组态相互作用方法 QCISD,选用CC-PVTZ基组对H2,HF分子进行结构优化,分别选用Morse函数、Rydberg函数、赝高斯函数、Murrell-Sorbie函数、Hulbret-Hirschfelder函数对H2,HF基态分子进行研究,利用最小二乘法拟合,得到势能函数解析表达式,导出力常数(f2,f3,f4)和光谱常数(ωe,Be,αe,ωe,χe),结果表明:用Murrell-Sorbie函数计算出的f2,f3,f4与(ωe,Be,αe,ωe,χe)与实验数据非常吻合,H2,HF基态分子结构及势能函数可用Murrell-Sorbie函数正确表达。

The structural optimization for ground state of H2,HF molecule were calculated by the functional theory QCISD method with the basis set CC-PVDZ.Then using the potential energy functions of Rydberg,Morse,Pseudogaussian potential,Murrell-Sorbie,and Hulbret-Hirschfelder to get f2,f3,f4 and ωe,Be,αe,ωe,χe,from those data,you will find the potential energy function of Murrell-Sorbie is good in agreement with the experimental results.So the potential energy function of H2,HF can be expressed by the Murrell-Sorbie.