摘要
关于混合晶体CsMgl-xFexCl_3(x=0.04～0.2),以往人们认为处在其中的Fe^2离子具有Oh配位态,但是,这种模型无法指定Fe^(2+)离子的吸收光谱.本文指出这类混合晶体中Fe^(2+)离子应处于D_(3d)配位态,采用一种方块对角化的简化强场方案,考虑了旋轨耦合和晶场相互作用的组合效应(即相互作用)后,所有观察到的吸收谱带都得到了较为满意的理论解释,并确定了混合晶体CsMg_(1-x)FexCl_3(x=0.04～0.2)中Fe^(2+)离子的基态是单态~5A_1g.
Some people thought the cation of Fe^(2+) ion was O_h ligand state in the mixed crystal C_3Mg_(1-x)Fe_xCl_3(x = 0.004-0.2), but the absorption band of spin allowed spectrum could not be decided. In this paper, the site symmetry of cation of Fe^(2+) ion has been defined as D_(3d) symmetry in the mixed crystal C_sMg_(1-x)Fe_xCl_3(x = 0.004-0.2). This paper applies a simplified strong scheme of square diagonalization and considers the interaction between the spin-orbit and crystal-field so the more reasonable result of theoretical calculation is obtained and single state ~5A_(lg) belonging to Fe^(2+) ion in the mixed crystal C_3Mg_(1-x)Fe_xCl_3(x= 0.004-0.2) is decided.
基金
国家自然科协基金资助课题
关键词
混合晶体
铁
配位态
吸收谱
ligand state
D_(3d) symmetry
square diagonalization
absorption band
