SiH,SiD,SiT分子基态(X^2Π)的结构与解析势能函数  

Structures and analytical potential energy function of the ground-states of SiH,SiD,SiT molecules

作　　者：熊保库[1] 冯一兵[1] 汤清彬[1] 王林[1] 张东玲[1] 陈东[1] 施德恒[1] 戴启润[1] 

机构地区：[1]信阳师范学院物理电子工程学院,河南信阳464000

出　　处：《云南大学学报（自然科学版）》2008年第5期484-488,共5页Journal of Yunnan University(Natural Sciences Edition)

基　　金：河南省自然科学基金资助项目(0511014300);河南省教育厅自然科学基金资助项目(2006140008)

摘　　要：利用群论及原子分子反应静力学的有关原理,推导了SiH(SiD,SiT)分子基态的电子态和合理的离解极限.采用量子力学从头算法,应用二次组态相互作用QCISD/6-311g(df,2pd)方法对SiH,SiD,SiT的基态平衡结构和谐振频率进行了优化计算.并使用该方法和基组对SiH(SiD,SiT)分子的基态进行了单点能扫描计算,用正规方程组拟合了Murrel-Sorbie势能函数,得到了该态的完整的势能函数.从得到的势能函数计算了基态的光谱常数,结果与实验数据较为一致.The molecular reaction dynamics theory and group theory were used to attain the reasonable dissociation limits of the X^2П state of Sill, SiD, SiT molecules. The equilibrium separations, the harmonic frequencies and the dissociation energies about the X^2П states have been calculated by quantum mechanical ab initio method in the level of QCISD/6- 311g （df, 2pd）. The whole potential curves for ground states are scanned, then has a least squares fitted to the analytic Murrel- Sorbic potential function form. Last the spectroscopy constants and force constants are calculated, which are in good agreement with the experimental data.

关 键 词：SiH SiD SiT基态 分子结构与势能函数 Murrell—Sorbie函数 

分 类 号：O561.1[理学—原子与分子物理]