【摘要】 采用半自洽场自由Ni²⁺的3d轨道模型以及点电荷-偶极子模型,利用完全对角化方法,建立了LiCl:Ni²⁺晶体的D2h对称局域结构与吸收光谱、电子顺磁共振谱之间的定量关系,统一解释了LiCl:Ni²⁺晶体的局域结构与吸收光谱、电子顺磁共振谱,确定了实验中测得的零场分裂D、E的符号,预测了实验中未测得的LiCl:Ni²⁺晶体的精细吸收光谱。理论计算结果与实验观测值符合得很好。更多还原

【Abstract】 Based on the Semi-SCF 3d-orbit model of free Ni²⁺and the point-charge-dipole model,using complete diagonalization method,the relationship between the D_2hsymmetry local structure,absorption optical spectra,electron paramagnetic resonance（ EPR） spectrum about Li Cl∶Ni²⁺was set up. The local structure,absorption optical spectra,and electron magnetic resonance spectrum about Li Cl∶Ni²⁺were uniformly explained. In the same time,the sign of the zero-field splitting D,E which were measured in experiment was identified and the fine absorption spectrum of Li Cl∶Ni²⁺crystal which was not measured in the experiment was predicted. The theoretical calculation results agree well with the experimental observations.更多还原