摘要
本文基于晶体场理论,建立了10×10阶的3d1离子的全组态能级矩阵,由全对角化法(CDM)计算了ZPPH(ZnKPO4.6H2O)∶VO2+晶体的吸收光谱与顺磁g因子;同时,运用3d1离子在C4v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∶VO2+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3d1(V4+)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 3d1 electronic configerations were established. The optical absorption spectra and paramagnetic g-factor of ZPPH （ZnKPO4·6H2O）∶VO2 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 VO2＋ doped in ZPPH crystal in tetragonal （C4v） 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.
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2009年第5期1207-1210,共4页
Journal of Synthetic Crystals
基金
四川省教育厅科研项目(No.07ZA045)
