AlX_3·6H_2O(X=Cl,Br)晶体中Cr^(3+)离子零场分裂D和g因子的理论计算  

Theoretical Study of the g Factors and the Zero-Field Splitting D in AlCl_3·6H_2O:Cr^(3+) and AlBr_3·6H_2O:Cr^(3+) Crystals

作　　者：朱连轩[1] 赵安庆[1] 王敏杰[1] 党建亮[1] 

机构地区：[1]河南农业大学理学院

出　　处：《安徽师范大学学报（自然科学版）》2009年第5期436-439,共4页Journal of Anhui Normal University(Natural Science)

摘　　要：采用半自洽场(Semi-SCF)Cr3+3d轨道径向波函数、点电荷模型和三级微扰方法,计算了晶体AlCl3.6H2O:Cr3+和AlBr3.6H2O:Cr3+中Cr3+电子顺磁共振的g因子和零场分裂D,理论值与实验值符合很好,因此认为在AlBr3.6H2O:Cr3+晶体中取键长R(Cr3+-O2+)=0.191nm是合理的.同时Cr3+离子掺入AlBr3.6H2O中占据Al3+离子的位置后,引起键角较小的改变,增加Δ=0.350.According to the semi-SCF d-orbit radial function, the point-charge model and the third-order perturbation formulas,we calculate the g-factors and the zero-field splitting D of the crystals（AlCl3·6H2O：Cr^3＋、AlBr3·6H2O：Cr^3＋） and the calculated results are in good agreement with the experimental ones.The bond length R=（Cr^3＋-O^2＋）=0.191nm in AlBr3·6H2O：Cr^3＋is rational.The angle increases a little（the increment Δ=0.350） after the Cr^3＋ replace Al^3＋ in AlBr3·6H2O Crystals.

关 键 词：光谱 掺杂 微扰公式 完全对角化 

分 类 号：O737[理学—晶体学]