【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.更多还原

【Abstract】 using the molecular reaction dynamics theory and group theory to attain the reasonable dissociation limits of the X1Σ+ state of LiF molecules.The equilibrium separations,the harmonic frequencies and the dissociation energies about the X1Σ+ state have been calculated by quantum mechanical ab initio method in the level of B3P86/6-311g(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.更多还原