CAJ | 학술논문

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。
통과이차조태상호작용방법 QCISD,선용CC-PVTZ기조대H2,HF분자진행결구우화,분별선용Morse함수、Rydberg함수、안고사함수、Murrell-Sorbie함수、Hulbret-Hirschfelder함수대H2,HF기태분자진행연구,이용최소이승법의합,득도세능함수해석표체식,도출력상수（f2,f3,f4）화광보상수（ωe,Be,αe,ωe,χe）,결과표명：용Murrell-Sorbie함수계산출적f2,f3,f4여（ωe,Be,αe,ωe,χe）여실험수거비상문합,H2,HF기태분자결구급세능함수가용Murrell-Sorbie함수정학표체。
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.