He₂分子激发态的势能函数和离解极限研究

Analytical Potential Energy Functions and Dissociation Limits for Excited States of He₂ Molecule

利用SAC/SAC-CI(Symmetry Adapted Cluster/Symmetry Adapted Cluster-Configuration Interaction)方法, 选用CC-PVTZ、CC-PVQZ及6-311++g**基组,对He2分子的激发态 和 的平衡结构进行了优化计算;利用6-311++g**基组,SAC-CI方法计算扫描了He2分子激发态、 、 和 的势能曲线,并通过拟合Murrel-Sorbie函数得到了这些激发态的势能函数,接着利用力常数与光谱数据的关系计算出这四个激发态的光谱常数和 ,结果与实验数据符合的很好;另外我们还从群论出发利用原子与分子反应静力学原理推导了所计算态的离解极限。

The equilibrium geometries of excited states  and  of He2 are calculated using SAC/SAC-CI (Symmetry Adapted Cluster/Symmetry Adapted Cluster-Configuration Interaction) method with the basis sets CC- PVTZ, CC-PVQZ and 6-311++g**. The potential energy curves for the excited states  , ,  and  of He2 molecule are computed by using the basis set 6-311++g**. The analytical potential energy functions of these states are fitted with Murrell-Sorbie function from our calculation results. The spectroscopic constants  and  of these states are calculated through the relationship between spectroscopic data and analytical energy function, which are in well agreement with the experimental data. In addition, the corresponding dissociation limits for all states are derived based on atomic and molecular reaction statics.