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采用半自洽场(semi-SCF)d轨道模型和点电荷模型,利用完全对角化方法,建立了D4h对称晶体场中晶体的局部结构与光谱之间的定量关系,统一解释了Ni(IO3)2.2H2O晶体的局部结构、吸收光谱和漫反射光谱的实验值,预测了Ni(IO3)2.2H2O晶体的光谱精细结构和电子顺磁共振(EPR)谱(零场分裂D和顺磁g因子)。所得理论结果与实验值符合得很好。
Using the semi-SCF d orbital model and the point charge model, the quantitative relationship between the local structure and the spectra of the crystal in the D4h symmetric crystal field was established by using the complete diagonalization method, and the relationship between Ni (IO3 ) 2.2H2O crystals were investigated. The spectral structure and EPR spectra of Ni (IO3) 2.2H2O crystals were predicted (zero-field splitting D and paramagnetic g-factor) . The theoretical results obtained are in good agreement with the experimental data.