用能量自洽法研究部分卤化钙分子CaX (X=Br, Cl, F)的解析势能函数

采用研究解析势能函数的能量自洽法Energy Consistent Method (ECM)， 研究了部分卤化钙分子CaX (X=Br, Cl, F) 的C2S+、A2和B2S+态等基态和低激发态的解析势能曲线。并与曾经常使用的Morse 势、Huxley-Murrell-Sorbie (HMS)势和基于实验的Rydberg- Klein-Rees (RKR) 数据进行了比较。结果表明，这些 ECM 势能不仅能与RKR 数据符合得很好，而且还能得到实验方法难以得到、常用的Morse 势和HMS 势函数可能会产生较大误差、但在许多研究中又非常重要的渐近区和离解区的势能数据，得到了物理性质优秀的全程解析势能。

Studies on the potential energy curves of halogenate calcium molecules CaX (X=Br, Cl, F) in ground and low excited states using energy consistent method

The analytical potential energy functions of the X~2∑~+、A~2∏ and B~2∑~+ states of the halogenate calcium molecules CaX (X=Br,Cl,F) are studied using the energy consistent method (ECM).Though comparing from Rydberg-Klein-Rees (RKR) data,Morse potential and the Huxley-Murrell-Sorbie (HMS) potential,the ECM potentials are agreement with the RKR data and is superior to Morse potential and HMS potential in full correct potential region.The ECM potentials correctly describe the full potential energy behaviors for the states,special in the important asymptotic and dissociation area,where the experimental date or accurate theoretical results may be absence.