LiF分子基态的平衡几何与势能函数  

Accurate equilibrium separation and potential energy function of the ground state of LiF molecule

作　　者：熊保库[1] 汤清彬[1] 王林[1] 陈东[1] 戴启润[1] 施德恒[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：《商丘师范学院学报》2009年第9期63-66,共4页Journal of Shangqiu Normal University

基　　金：国家自然科学基金资助项目(60777012);河南省高校创新人才培养工程项目(2008HASTIT008)

摘　　要：利用群论及原子分子反应静力学的有关原理,推导了LiF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,应用密度泛函理论的B3P86方法对LiF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LiF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.using the molecular reaction dynamics theory and group theory to attain the reasonable dissociation limits of the X1 ∑^＋ state of LiF molecules. The equilibrium separations, the harmonic frequencies and the dissociation energies about the X1 ∑^＋ state have been calculated by quantum mechanical ab initio method in the level of B3P86/6 - 311 g（3df,3pd）. The whole potential curves for ground states are scanned, then has a least squares fitted to the analytic Murrell -Sorbie function form. Last the spectroscopy constants and force constants are calculated, which are in good agreement with the experimental data.

关 键 词：LiF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]