Co^(2+)离子在CsMgCl_3晶体中的g因子和超精细结构常数研究

Theoretical Calculations of the g Factors and Hyperfine Structure Constants for Co^(2+) in CsMgCl_3 Crystal

用基团模型的 3d7离子在三角对称下的高阶微扰公式计算了CsMgCl3 晶体中Co2 + 杂质中心的 g因子g∥ ,g⊥ 和超精细结构常数A∥ 和A⊥ .计算中 ,不仅考虑了基态和激发态间的组态相互作用效应 ,而且考虑了 3d7离子d轨道与配体 p轨道之间的共价效应 ,与这两种效应相关的参数可由所研究晶体的光谱和结构数据得到 .在考虑了键长与键角的微弱畸变后 。

The g factors g ∥, g ⊥ and hyperfine structure constants A ∥, A ⊥ for trigonal Co 2+ centers in CsMgCl 3∶Co 2+ crystals are calculated from the high-order perturbation formulas based on the cluster approach. In the calculation, the contributions from covalency effect and configuration interaction effect are considered and the parameters related to the both effects are obtained from the optical spectrum and the structure dada of the studied system. The differences of the bond length and the angle are also considered. The results are in good agreement with the observed values.