以Si为联合原子的分子系列双原子分子的里德伯能级结构

本文在独立电子近似的基础上,利用多重散射自洽场理沦方法,计算一些以Si为联合原子的双原子分子N₂,CO,BF,AlH,LiNa,“BeNe”,“MgHe”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。阐明了这些双原子分子里德伯能级结构的变化规津。理论计算结果与已有的实验数据符合得较好,从而为超越独立电子近似的计算打下基础。 关键词：

ELECTRONIC STRUCTURE OF MOLECULAR RYDBERG STATES OF DIATOMIC MOLECULES WITH Si AS THEIR UNITED ATOM

Based on the independent-particle-approximation (i.e. the multiple scattering self-consistent-field theory), we studied the electronic structures of Rydberg series of the diatomic molecules with Si as their united atom, such as N₂, CO, BF, A1H, LiNa, "BeNe" and "MgHe". The principal quantum number of the first state of the Rydberg series is determined from the limit atom of the molecular elecronic configuration. The dynamics of the excited molecules has been elucidated. Our theoretical results prove to be in fair agreement with the existing experimental measurements, thus it can provide a reliable basis for future refined calculations such as the configuation interaction methods.