用能量自洽法研究双原子分子负离子CP^-基态X^2Σ^+的势能函数  

Potential-energy Function of Ground State X^2Σ^+ of CP^- by Using ECMI

作　　者：刘国跃[1] 廖碧涛[1] 吴英[1] 

机构地区：[1]绵阳师范学院计算物理研究中心,四川绵阳621000

出　　处：《绵阳师范学院学报》2015年第11期7-11,共5页Journal of Mianyang Teachers＇ College

基　　金：四川省科技厅资助科研项目(2013JY0077);绵阳师范学院重点科研项目(2012A14)

摘　　要：采用研究双原子分子离子XY+的能量自洽法(energy-consistent method for ion XY+,ECMI)研究了双原子分子负离子CP-基态X2Σ+的势能行为,得到了负离子CP-基态X2Σ+的解析势能函数ECMI势,并将这个ECMI势、中性双原子分子的势能函数如Morse势、Huxley-Murrell-Sorbie(HMS)势直接用于研究CP-基态X2Σ+势能行为得到的结果与基于实验的Rydberg-Klein-Ress(RKR)数据进行了比较.结果表明,CP-基态X2Σ+的势能函数ECMI势与RKR数据符合得很好,明显优于中性双原子分子势能函数Morse势和HMS势在该分子离子电子态的表现,并且ECMI势还给出了对原子分子碰撞研究非常重要的正确离解极限和全程势能数据.The potential-energy behavior of ground state X2Σ＋of diatomic molecular negative ion CP-is studied with energy-consistent method for ion XY＋（ ECMI）,the potential-energy function of CP-in X2Σ＋state is obtained. And the ECMI potential,the results that neutral diatomic molecular potential-energy function,such as Morse potential,Huxley-Murrell-Sorbie（ HMS） potential,are applied directly to study the potential-energy behavior of CP-in X2Σ＋and the experimental Rydberg-Klein-Reiss（ RKR） data are compared. The results showed that the ECMI potential-energy data of CP-in X2Σ＋state are in agreement with RKR data,and the performance of ECMI potential is much better than neutral diatomic molecular potential-energy functions such as HMS potential and Morse potential for X2Σ＋state of CP-,and ECMI potential gives correct dissociation limits and all the potential-energy data in total region,the potential-energy data are very important for the studies of scatting problems,special in asymptotic area and dissociation area.

关 键 词：双原子分子负离子CP- 基态X2Σ+ 能量自洽法 势能函数 

分 类 号：O561[理学—原子与分子物理] O564[理学—物理]