摘要
考虑了在以前工作中被忽略的自旋与自旋 (Spin spin(SS) )磁相互作用以及一个电子自旋与另外电子轨道 (Spin other orbit (SOO) )之间的磁相互作用 ,用VisualBasic6.0设计了新的CDM/EPR计算程序 .该程序不仅能计算 4 A2 (3d3)态离子在晶体中的EPR参量 ,而且能计算体系的光谱精细结构 .利用该程序研究了红宝石晶体与绿宝石晶体的EPR参量与光谱精细结构 ,理论与实验符合甚好 .在此基础上 ,研究了SS与SOO磁相互作用对EPR参量及其光谱的贡献 .发现在磁相互作用的三个部分中 ,EPR参量的主要来源是旋 轨 (Spin orbit (SO) )耦合相互作用 ;SS磁相互作用对零场分裂 (Zero fieldsplitting(ZFS) )参量D具有重要贡献 ,在研究中不能被忽略 ,而SOO磁相互作用对ZFS参量D的贡献较小 ;
A CDM/EPR program has been developed using Visual Basic 6.0. The spin spin (SS) and spin other orbit (SOO) interactions omitted in published works have also been included in the Hamiltonian. The CDM/EPR program can study not only the EPR parameters but also the CF energy levels and wavefunctions for 4A 2(3d 3) states ions in crystals. Utilizing the CDM/EPR program, the EPR parameters and fine spectra for Ruby and Emerald have been investigated. The theoretical results are in good agreement with the experimental findings. The contributions to the EPR parameters and fine spectra arising from SS and SOO interactions have been studied. The investigation shows: ① The EPR parameters are mainly induced by SO coupling interaction; ② The contribution to the zero field splitting (ZFS) arising from SS interaction is appreciable and cannot be omitted, whereas the contributions to the ZFS parameter D arising from SOO interaction are smaller; ③ The contribution to the Zeeman g factors and spectra arising from SS and SOO interactions is slight.
基金
ProjectsupportedbytheEducationDepartmentNaturalScienceFoundationofShanxiProvince (0 2JK0 45)andbyBaojiUniversityofArtsandScienceKeyResearchFoundation
