【摘要】 本文利用晶场理论中的点电荷-电偶极模型,从“孤立络离子”近似下Cu⁵⁺的光学性质和磁学性质的研究出发,探讨了晶体中Cu²⁺-Cu²⁺离子间相互作用对电子顺磁共振谱（EPR）的影响。以Cu（detc）₂晶体为例,首次用SCF-d轨道理论,解释了前人没法定量解释的零场分裂现象,建立了考虑Cu²⁺-Cu²⁺间相互作用后自旋哈密顿参量和晶格参数间的关系,从而首次从理论上给出了从孤立络离子近似到存在离子间相互作用时晶体的EPR谱的统一解释。计算结果表明:对于Cu（detc）₂,考虑Cu²⁺-Cu²⁺对的影响后,g-因子不变（这与实验结果符合）,而零场分裂主要是旋轨耦合、晶场对称性以及Cu²⁺-Cu²⁺对间交换作用联合作用的结果。并对所得结果进行了讨论。更多还原

【Abstract】 A theoretical description is given for the exchange interaction between two Cu²⁺ ions each sited in C_2v symmetry surroundings in the Cu（detc）₂ crystal. The point diople model of the crystal field theory is used to investigate the single Cu²⁺ ions respectively, which is the basis of the further consideration of Cu²⁺-Cu²⁺ pairs exchange interaction, J■₁·■₂. The theoretical expressions of the transition energy levels, g-factors and zero-field splitting have been obtained using self-consistent-field（SCF） d-orbital theory, which gives the relation between EPR parameters and crystal structure with the Cu²⁺-Cu²⁺ pairs consideration. The optical absorption spectra and EPR data, g-factor and zero-field splitting have been explained by the unified interpretation using only two parameters. The results of which are discussed.更多还原