三角晶场中~4A_2(3d^3)态离子全组态EPR理论研究  

Theoretical Studies of the Full Configuration EPR Parameters for a ~4A_2(3d^3) State Ion in Trigonal Crystal Field

作　　者：杨子元[1] 

机构地区：[1]宝鸡文理学院物理系,宝鸡721007

出　　处：《Chinese Journal of Chemical Physics》2000年第2期190-196,共7页化学物理学报（英文）

基　　金：陕西省教委专项基金;陕西省自然科学基金

摘　　要：在中间场耦合图像中，建立了~４Ａ_２（３ｄ~３）态离子全组态 ＥＰＲ理论；研究了 ＥＰＲ参量随三角 晶场参量Ｖ、Ｖ’及立方晶场参量Ｄｑ变化关系；用完全对角化方法验证了Ｍａｃｆａｒｌａｎｅ　ＥＰＲ参量的三 阶微扰公式，结果表明，在较大的晶场范围内微扰公式的收敛性很好；研究了 ＥＰＲ参量的微观起源 及自旋二重态对 ＥＰＲ参量的贡献，指出自旋二重态对零场分裂参量的贡献不可忽略，二重态对 ｇ 因子的贡献甚微．The EPR theory of the full configuration has been established for a ~4A_2(3d^3) state ion in the intermediate crystal field scheme. The EPR parameters are investigated in detail as functions of the cubic Dq and the trigonal crystal parameters V and V, the analytical perturbation expressions for the ZFS parameters D and Zeeman g factor are examined based on simultaneous diagonalization and find that Macfarlane's expressions work well indeed. The microcosmic origin of the EPR parameters have ben studied, and indicated that the contribution of the spin doublets for the ZFS parameter D is very important, and for the ground state g factor it can be omitted.

关 键 词：^4A2(3d^3)离子 全组态EPR理论 微扰公式 

分 类 号：O734.3[理学—晶体学]