用光谱和EPR谱确定CsMgBr_3:Ni^(2+)的局域结构  

Local structure determination of CsMgBr_3:Ni^(2+) crystal from the optical spectra and EPR spectra

作　　者：任维义[1] 陈太红[1] 冯文林[2] 

机构地区：[1]西华师范大学物理与电子信息学院,南充637002 [2]重庆工学院数理学院,重庆400050

出　　处：《原子与分子物理学报》2005年第4期651-655,共5页Journal of Atomic and Molecular Physics

基　　金：四川省教育厅重点科研基金(2003A099);西华师范大学校级科研基金(05A004)

摘　　要：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 CsMgBr3：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 CsMgBr3：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.

关 键 词：晶体场和配位场 局域结构 光谱 EPR谱 完全对角化 

分 类 号：O737[理学—晶体学]