ZnS:Co^(2+)晶体的顺磁g因子研究

PARAMAGNETIC g ZnS:Co^(2+) CRYSTAL

采用赵敏光提出的双zetad 轨道模型 ,通过拟合平均共价性因子N和电偶极矩 μ ,统一地解释了ZnS :Co2 +的d d跃迁谱和顺磁 g因子 ,g因子的计算结果分别为 2 .2 4 82 (微扰法 )和 2 .2 35(完全对角化方法 ) ,与实验值 2 .2 4 8符合得很好 .文章对计算中遇到的轨道模型、微扰方法、参量拟合、双旋轨耦合及Jahn Teller效应等有争议的问题作了阐释 .

In this work, d d transition spectra and paramagnetic g factor of ZnS:Co\+\{2+\} are uniformly explained by fitting average covalent reduction factor N and the electric dipole moment of the ligand μ on the basis of Zhao's double zeta d wave function. The calculated values of g factor 2.248 (perturbation) and 2.235 (CDP) agree well with experiment datum 2.248. Some controversial issues, such as orbital model, perturbation method, parameter fitting, double spin obit coupling and Jahn Teller effect, are well explained. \;