用双原子分子离子XY^+的能量自洽法研究卤化氢离子HX^+(X=F,Cl,Br,I)基态的势能函数

The analytical potential energy function of ground state of halogen hydrogen ion HX^+(X=F,Cl,Br,I) using the ionic energy consistent method(ECMI)

利用研究双原子分子离子XY+解析势能函数的能量自洽法(ECMI)研究了四个卤化氢离子HX+(X=F,Cl,Br,I)基态X2∏的势能函数.得到的势能函数表明,ECMI势能很好与Rydberg-Klein-Rees(RKR)数据相符合,而且在离子的渐进区和离解区域,ECMI势比常用的中性分子的势能函数的Morse势和Huxley-Murrell-Sorbie(HMS)等的结果更可靠,并能得到RKR方法在渐进区和离解区可能缺乏的势能数据,并且表明将能量自洽法从中性分子XY推广到一价双原子分子离子XY+是可行的.

The analytical potential energy functions of ground states of halogen hydrogen ions HX^＋ （X = F, Cl, Br, I） are studied using the energy consistent method for ion XY^＋ （ECMI）. These obtained potential energy functions show that it may be unreasonable for the neutral diatomic molecular potential functions,such Morse potential and Huxley-Murrell-Sorbie （HMS） potential,to be directly used as the potential energy functions of the halogen hydrogen ions HX^＋ , the new analytical potential energy functions ECMI potentials are agreement with experimental Rydberg -Klein-Rees （RKR） data. Special in asymptotic and dissociation regions,the ECMI potentials are superior to the results of neutral Morse potential and HMS potential, and in the areas, it is difficult for the potential energy data to be obtained from RKR approach.