Studies on the analytical potential energy function of diatomic molecular ion XY^+ using variational method

作     者：LIU Guoyue1,3, SUN Weiguo1,2 & FENG Hao1 1. Institute of Physics, Sichuan University, Chengdu 610065, China 2. College of Chemical Engineering, Sichuan University, Chengdu 610065, China 3. Mianyang Teacher抯 College, Mianyang 621000, China Correspondence should be addressed to Sun Weiguo (e-mail: weiguosun@*** or guoyueliu@ ***) 

作者机构：Institute of Physics Sichuan University Chengdu China Mianyang Teacher's College Mianyang China College of Chemical Engineering Sichuan University Chengdu China 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学：物理学、力学、天文学（英文版）)

年 卷 期：2004年第47卷第2期

页      面：154-164页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China(Grant No.10074048) the Science Foundation of the Ministry of Education of China 

主　　题：potential energy, diatomic ion, electronic state, variational method. 

摘      要：A new analytical potential energy function for diatomic molecular ion XY+ is proposed based on the energy consistent method (ECM). The Coulomb potential included in the new ionic potential contains multipole corrections, converges quickly and is variationally, changeable. The new potential and the ECM are applied to variationally studying the potential energies of eight electronic states of several diatomic molecular ions: the A2π state of CO+, the X2∑ g + state of Li 2 + , the X2∑ g + state of He 2 + , the 12∏u state of Na 2 + , the A2∏u state of N 2 + , the X1∑+ state of KrH+, the X2∑+ state of SiO+ and the A2π state of SO+ ion. The present results agree excellently with the experiment-based Rydberg-Klein-Rees (RKR) potentials, and are superior to the commonly used Huxley-Murrell-Sorbie (HMS) analytical potentials, and are better in some cases than some quantum mechanicalab initio potentials in the ionic asymptotic and dissociation regions.