以Ne原子为联合原子的系列分子里德伯能级结构

ELECTRONIC STRUCTURES OF RYDBERG STATES FOR MOLECULES WITH Ne AS THEIR UNITED ATOMS

本文在独立电子近似的基础上,利用多重散射自洽场理论方法,系统地计算了含10个电子的分子B_2,HF,H_2O,NH_3,CH_4的里德伯能级结构,通过分析这些分子量子数亏损的变化规律,阐明了其激发态的电子能级结构,根据分子电子组态的联合原子极限,确定了各里德伯初始态的主量子数,量子数亏损的计算值与已有的实验值符合良好。

Based on the multiple-scattering self-consistent-field theory, we have studied the molecular Rydberg states of the molecules B2, HF, H2O, NH3 and CH4 with Ne as their united atoms. From the united atomic limite of molecular electronic configuration, we set a convention to determine the principal quantum number of fhe initial states of a Rydberg series. The dynamics of the excited molecules are elucidated. The theoretical calculations are in fair agreement with the available experimental results.