HCl+(X^2Π)和HCl-(X^2Σ+)的解析势能函数

ANALYTICAL POTENTIAL ENERGY FUNCTION FOR HCl +(X 2) and HCl -(X 2Σ +)

采用ａｂｉｎｉｔｉｏＣＩＤ／ＭＣ－３１１Ｇ＊方法计算了ＨＣｌ＋（Ｘ２Π）和ＨＣｌ－（Ｘ２Σ＋）的势能函数值，并根据光谱数据导出了ＨＣｌ＋（Ｘ２Π）的Ｍｕｒｒｅｌ－ｓｏｒｂｉｅ势能函数，采用最小二乘法拟合出了ＨＣｌ－（Ｘ２Σ＋）的解析势能函数．导出了Ｍｕｒｒｅｌ－Ｓｏｒｂｉｅ函数中的系数ａ１，ａ２和ａ３与光谱数据ωｅχｅ和αｅ的关系。

Murrell Sorbie potential energy function for HCl +(X 2) has been derived based on the spectrum data,mean while an analytical potential energy function for HCl -(X 2Σ +) has been fitted to ab initio data calculated with CID/MC 311G .Further more,formulas relating the parameters a 1,a 2 and a 3 of Murrell Sorbie function with ω eχ e and α e are deduced.Comparisons are given.