本文基于晶体场理论,建立了10×10阶的3d~1离子的全组态能级矩阵,由全对角化法(CDM)计算了ZPPH (ZnKPO_4·6H_2O)∶ VO~(2+)晶体的吸收光谱与顺磁g因子;同时,运用3d~1离子在C_(4v)对称下的能级公式和电子顺磁共振(EPR)参量高阶微扰(PTM)公式,计算了ZPPH∶ VO~(2+)晶体的光学吸收谱和EPR参量g因子g_(//),g_⊥和超精细结构常数A_(//),A_⊥,所得理论结果与实验符合.两种理论方法对比研究表明:对3d~1(V~(4+))电子组态,微扰法所得结果是全对角化法所得结果的一种很好近似.对所得结果的合理性进行了讨论.
On the basis of the crystal-field theory, the 10×10 orders energy matrix for 3d~1 electronic configerations were established. The optical absorption spectra and paramagnetic g-factor of ZPPH (ZnKPO_4·6H_2O)∶VO_2 have been obtained by the complete diagonalizing (the energy) matrix method (CDM). At the same time, the optical absorption spectra and electron paramagnetic resonance parameters for VO~(2+) doped in ZPPH crystal in tetragonal (C_(4v)) symmetry are theoretically investigated by the perturbation-theory method (PTM). The calculated values (optical absorption spectra, g-factors g_(//),g_⊥ and hyperfine structure constants A_(//),A_⊥) showed good agreement with the experimental data. Comparing the PTM with the CDM, the PTM is a good approximation for the CDM. The reasonableness of these results were discussed.
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