KNiF_3晶体的局部结构、吸收光谱和顺磁g因子的统一解释

Unified Explanation of the Local Structure,Absorption Spectrum and Paramagnetic g-Factor of KNiF_3 Crystal

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.

Based on Semi-SCF d-orbit Wave Functions model of free Ni^2＋ ions and the μ - k -a correlation ligand- field model of NNi^2＋ -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.