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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Cu~(2+)的光学性质和磁学性质的研究出发,探讨了晶体中Cu~(2+)-Cu~(2+)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Cu~(2+)-Cu~(2+)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Cu~(2+)-Cu~(2+)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Cu~(2+)-Cu~(2+)对间交换作用联合作用的结果。并对所得结果进行了讨论。
In this paper, the point-charge-electric dipole model in crystal field theory is used to investigate the optical properties and magnetic properties of Cu~(2+) from the “isolated complex ion” approximation. Cu~(2+) in the crystal is investigated. Effects of -Cu~(2+) Ions Interaction on Electron Paramagnetic Resonance (EPR) Spectroscopy. Taking Cu(detc)_2 crystal as an example, for the first time, the SCF-d orbit theory is used to explain the zero-field splitting phenomenon that can not be quantitatively explained by previous researchers, and the establishment of the interaction between Cu 2+ -Cu 2+ is established. After the interaction, the relationship between spin Hamiltonian parameters and lattice parameters was obtained. From the theoretical analysis, the unified interpretation of the EPR spectrum of the crystal from the isolated ion approximation to the interaction between existing ions was given. The calculation results show that for Cu(detc)_2, after considering the effect of the Cu 2+ -Cu 2+ pair, the g-factor does not change (this agrees with the experimental results), while the zero-field splitting is mainly the rotation The results of the combined effect of rail coupling, crystal field symmetry and exchange between Cu 2+ -Cu 2+ pairs. The results obtained were discussed.