氯分子Cl_2激发态D′(2_u^3Π)势能函数的高阶修正  

The higher-order correction of the potential energy function of the excited state D′(2_u^3Π) of Cl_2 molecule

作　　者：韩彩霞[1] 刘国跃[2] 

机构地区：[1]西华师范大学理论物理研究所,南充637002 [2]绵阳师范学院理论物理研究所,绵阳621000

出　　处：《原子与分子物理学报》2008年第5期1086-1090,共5页Journal of Atomic and Molecular Physics

基　　金：四川省教育厅重点科研项目(2005A182)

摘　　要：采用能量自洽法研究了Cl2分子D′(2u3Π)态的解析势能函数.结果表明,对于Cl2分子D′(2u3Π)态,传统的解析势能函数Morse势与基于实验的Rydberg-Klein-Rees(RKR)数据有明显偏差,普遍认为优秀的Murrell-Sorbie(MS)势的改进型Huxley-Murrell-Sorbie(HMS)却给出了与物理意义不符的势能行为.采用能量自洽法Energy Consistent Method(ECM)研究得到的三阶解析势能函数ECM(3)对HMS的不正确势能行为虽有改进,但仍与RKR数据不符.我们对Cl2分子D′(2u3Π)态的解析势能函数进行了高阶修正,将ECM(3)势推广到五阶,得到的五阶解析势能函数ECM(5)结果与RKR数据符合得很好,并且正确描述了包括渐近区和离解区在内的全程势能行为,而渐近区和离解区内的实验势能数据常常是缺乏的.Energy Consistent Method （ECM） is used to study the potential energy curves （PEC） of electronic excited states D＇（2u^3П） of Cl2. The results show that frequently used analytical potential function Morse potential has bigger error for the state, and Huxley-Murrell-Sorbie （HMS） potential is unsuitable to be used to describe the static potential energy behavior, the data from the HMS potential are incorrect in asymptotic area. Although the three-order ECM（3） potential determined by ECM is superior to HMS potential, the ECM（3） potential is not agreement with Rydberg-Klein-Rees （RKR） data. The three-order ECM（3） potential is expanded to five-order ECM（5） potential, its description for the static potential energy behavior are excellently agreement with RKR data. The higher-order ECM potential generates reliable potential energy data in total region, include the important asymptotic and dissociation areas where the experimental data may be absence or quantum mechanical results may not be all available.

关 键 词：氯分子Cl2 激发态D'(2u^3П) 势能函数 能量自洽法 高阶修正 

分 类 号：O561[理学—原子与分子物理] O641[理学—物理]