NS,CS^-,SO^+的基态(Х~2Ⅱ)势能函数与光谱数据研究

Study on Potential Energy Functions and Spectrum Constants of NS,CS^-,SO^+ for the Ground State(Х~2Ⅱ)

采用Gaussian 09程序包中的几种方法分别优化计算NS,CS-,SO+的基态(X2Ⅱ)结构,筛选出B3LYP方法作单点能扫描.基于最小二乘法拟合出NS,CS-,SO+基态(X2Ⅱ)的Murell-Sorbie势能函数,首次计算了NS,CS-,SO+基态(X2Π)的力常数(f2,f3,f4),得到了更精确的光谱常数(Be,αe,ωe,ωeχe).

Some methods have been used to optimize the possible ground state structures of NS,CS-,SO＋ molecule（molecule ion）by using Gaussian 09.The B3LYP is selected to carry out single-point energy scan,and fit Murell-Sorbie potential energy functions of NS,CS-,SO＋ molecule（molecule ion）ground state by using the least squares method.In this work,force constants（f2,f3,f4） of NS,CS-,SO＋ molecule（molecule ion） for ground state are shown for the first time and more accurate spectral parameters（Be,αe,ωe,ωeχe） are obtained.