双原子分子离子SiC^-激发态A^2∏的势能函数的变分研究  

Variational studies on the potential energy function of the excited state ofthe diatomic molecular negative ion SiC^-

作　　者：刘国跃[1] 孙卫国[2] 冯灏[3] 

机构地区：[1]绵阳师范学院理论物理研究所,绵阳621000 [2]四川大学原子与分子物理研究所,成都610065 [3]四川大学物理科学与技术学院,成都610065

出　　处：《原子与分子物理学报》2006年第5期943-946,共4页Journal of Atomic and Molecular Physics

基　　金：四川省教育厅自然科学科研课题(2005A182);绵阳师范学院课题(MA2004008)

摘　　要：根据能量变分的思想,将双原子分子离子XY+的新解析势能函数ECMI势和关于离子XY+的能量自洽法(Energy-consistent-method for ion,ECMI)推广到双原子分子离子XY-的势能函数研究之中,具体研究了双原子分子离子SiC-激发态A2∏的势能函数,并与将中性双原子分子的势能函数如Morse势和Huxley-Murrrell-Sorbie(HMS)势直接用于双原子分子离子XY-的结果和ab initio计算结果进行了比较.结果表明,ECMI势和ECMI方法对双原子分子离子XY-的势能函数研究同样是成功的,在重要的渐近区和离解区优于中性势能函数,与精确的ab initio结果一致.Based on the energy varitional view,the energy-consistent method for the diatomic molecular positive ion XY^+(ECMI) and relative ECMI potential energy function are extended to negative XY^-and applied to studies on the potential energy behavior of the excited state A()~2∏ of the negative ion SiC^-.The comparison,bring the ECMI data with accurate ab initio calculation and the data directly from the neutral analytical potential energy functions such as Morse potential and Huxley-Murrrell-Sorbie(HMS) potential,show that the ECMI approach and the ECMI potential are suitable to the studies on potential energy behavior of the excited state A()~2∏ of the negative ion SiC^-,the ECMI potential is superior to the neutral Morse potential and HMS potential and is agreement with the accurate ab initio calculation,special in the important asymptotic and dissociation regions.

关 键 词：变分法 SiC-的激发态A2∏ 离子XY+的能量自洽法ECMI 势能函数ECMI势 

分 类 号：O561[理学—原子与分子物理] O641[理学—物理]