用光谱和EPR谱确定CsMgCl_3:Ni^(2+)和CsCdCl_3:Ni^(2+)的局域结构  

Determination of the local structure of CsMgCl_3:Ni^(2+) and CsCdCl_3:Ni^(2+) crystal with optical spectra and EPR spectra

作　　者：陈太红[1] 

机构地区：[1]西华师范大学物理与电子信息学院 四川南充 637002

出　　处：《西南民族大学学报（自然科学版）》2005年第6期880-884,共5页Journal of Southwest Minzu University(Natural Science Edition)

基　　金：四川省教育厅重点科研基金(2003A099)

摘　　要：采用半自洽场(semi-SCF)自由Ni^(2+)的3d轨道波函数、点电荷—偶极子模型和Ni^(2+)-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CsMgCl_3:Ni^(2+)和CsCdCl_3:Ni^(2+)晶体在77K温度时的Ni^(2+)占位和局域结构参数,统一解释了CsMgCl_3:Ni^(2+)和CsCdCl_3:Ni_(2+)晶体的结构、光谱和EPR谱。些外,还讨论了高阶微扰方法、参量拟合方法等问题。所得理论结果与实验值符合得很好。In this paper, the relationship between 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 CsMgCl3：Ni^2＋ and CsCdCI3：Ni^2＋ crystals can be determined with the optical spectra and electron paramagnetic resonance（EPR） spectra at 77 K. The local structure, optical spectra and EPR spectra of CsMgCI3：Ni^2＋ and CsCdCI3：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, CI, Br, I） compounds with the complete diagonalization procedure（CDP） method. Some controversial issues, such as perturbation method and parameter fitting are well explained. The theoretical results are in good agreement with experiment data.

关 键 词：晶体场和配位场 局域结构 光谱 EPR谱 完全对角化 高阶微扰 

分 类 号：O737[理学—晶体学]