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

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.