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CsMgBr3:Ni2+晶体在77K温度时的局域结构参数,统一解释了CsMgBr3:Ni2+晶体的局域结构、光谱和EPR谱.所得理论结果与实验值符合得很好.此外,还讨论了晶体局域结构发生畸变的原因.

In this work,the relationship between the optical spectra,EPR spectra and the crystal local structure parameters is set up,and the unknown substitutional site of Ni~(2+) impurities and distorted crystal local structure parameters of CsMgBr_3:Ni~(2+) crystals can be determined from the optical spectra and electron paramagnetic resonance(EPR) spectra at 77 K.The Local structure,optical spectra and EPR spectra of CsMgBr_3:Ni~(2+) crystal are interpreted simultaneously based on Zhao's Semi-SCF 3d-orbit Wave Functions model of free Ni~(2+) ions,the point-charge-dipole model and μ-κ-α model of Ni~(2+)-6X~-(X=F,Cl,Br,I) compounds with the complete diagonalization procedure(CDP) method.The resons of distorted crystal local structure are also discussed.The theoretical results are in good agreement with experimental data.