摘要
运用Gaussian03程序,使用从头算方法计算了S iO分子基态(X1Σ+)的平衡结构和离解能,利用单点能计算的结果,采用正规方程组拟合Murrell-Sorb ie函数,得出S iO分子的基态分析势能函数,并且计算出S iO分子的光谱常数ωe、ωeeχ、Be和αe的值,计算结果与实验值符合得较好.
The equilibrium structure and the dissociation energy for the ground state X^1∑^＋ of SiO molecule have been calculated with Gaussian 03 program and ab initio method. By means of the calculated result of single point energy, Murrell-Sorbie function has been fitted. Analytical potential energy function for SiO（X^1∑^＋） has been derived basing on the ab initio calculation. Additionaly the spectroscopy constants ωe, ωeχe, Be, and αe are also worked out. The calculated results are essentially consistent with experimental values.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2006年第4期485-487,共3页
Journal of Sichuan Normal University（Natural Science）
基金
江西省教育厅科技基金资助项目
