分子里德伯态的电子能级结构——一些小分子及分子离子的里德伯能级结构

ELECTRONIC STRUCTURE OF MOLECULAR RYDBERG STATES OF SOME SMALL MOLECULES AND MOLECULAR ION

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,计算了He_2,H_2等分子和He_2^+分子离子的里德伯能级结构。根据分子的电子组态极限,确定了各里德伯系列初始态的主量子数,阐明了这些分子和分子离子里德伯能级结构的变化规律。理论计算的结果同已有的实验数据符合良好,从而为超越独立电子近似的计算打下了基础。

Based on an independent-particle-approximation (i.e. the multiplescattering self-consistent-field theory), we studied the electronic structures of Rydberg states of the small diatomic molecules H2, He2 and the He2+ molecular ion. The principal quantum number of the first state of the Rydberg series is determined from a convention of the limit of the molecular electronic configuration. The dynamics of the excited molecules and molecular ion has been elucidated. Our theoretical results are in fair agreement with the existing experimental measurements, thus they can serve as a reliable basis for future refined treatment such as the configuration interaction calculation.