晶体CsMgCl_3:Ni^(2+)的局部结构、光谱和EPR谱的理论研究

Theoretical studies of the local structure and optical spectra and EPR spectra of CsMgCl_3:Ni^(2+) crystal

本文采用半自洽场(semi-SCF)自由Ni2+的3d轨道波函数、点电荷—偶极子模型和Ni2+-6X-(X=F,Cl,Br,I)络合物的μ-κ-α模型,建立了结构参数与光谱、EPR谱之间的定量关系,利用完全对角化方法,由光谱和电子顺磁共振(EPR)谱,确定了CsMgCl3:Ni2+晶体的局部结构参数,统一解释了CsMgCl3:Ni2+晶体的吸收光谱和EPR谱。此外,还讨论了高阶微扰方法、参量拟合方法等问题。理论计算结果与实验值符合得很好。

In this work, the Local structure, optical spectra and EPR spectra of CsMgCl3; Ni^2＋ crystal are interpreted simultaneously based on Zhao＇s Semi-SCF 3d-orbit Wave Functions model of free Ni^2＋ ions and the point-charge-dipole model with the complete diagonalization procedure （CDP） method. The unknown and changed crystal local structure parameter of CsMgCl3： Ni^2＋ can be determined from the optical spectra and electron pararnagnetic resonance（EPR） spectra, and the relationship between the optical spectra, EPR spectra and the crystal local structure parameters is set up. Some controversial issues, such as perturbation method and parameter fitting are well explained. The theoretical results are in good agreement with experimental data.