【摘要】 利用完全对角化方法和强场耦合方案,采用半自洽场(semi-SCF)自由Ni2+的d轨道模型和Ni2+-6X-(X=F,Cl,Br,I)络合物的μ-κ-α模型研究,建立了含有过渡族金属离子的晶体的局域结构与吸收光谱和顺磁g因子之间的定量关系,对KNiF3晶体的局域结构、吸收光谱和顺磁g因子作出了统一解释,预测了KNiF3晶体的光谱精细结构和零场分裂(ZFS)参量D.所得理论计算结果与实验值符合.更多还原

【Abstract】 Based on Semi-SCF d-orbit Wave Functions model of free Ni2+ ions and the μ-κ-α correlation ligand-field model of Ni2+-6X-(X=F,CI,Br,I) clusters with the complete diagonalization procedure(CDP) in the strong-field coupling scheme,the quantificational relationship between the Absorption optical spectrum,paramagnetic g-factor and the crystal local structure parameters is set up.The local structure,Absorption optical spectrum and paramagnetic g-factor of KNiF3 crystal are interpreted simultaneously.The unknown optical fine structure,electron paramagnetic resonance(EPR) spectra(zero-field splitting(ZFS) D-value and g-factor)of KNiF3 are calculated at the same time.The theoretical calculation results are in good agreement with experimental data.更多还原