摘要
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.
出处
《湖南师范大学自然科学学报》
CAS
北大核心
2012年第3期25-29,共5页
Journal of Natural Science of Hunan Normal University
基金
国家自然科学基金资助项目(11102060)
关键词
NS
CS-
SO+
势能函数
光谱常数
NS,CS-,SO+; potential energy function; spectral parameters