Ni(IO_3)_2·2H_2O晶体的局部结构、吸收光谱和漫反射光谱的研究

Investigations on the Local Structure,Optical Absorption Spectra and Diffuse Reflectance Spectra of Ni(IO_3)_2·2H_2O Crystal

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。

In this work, according to the complete diagonalization procedure （CDP）and the Zhao’s Semi- SCF d-orbit model and the point charge model, the quantificational relationship between the optical spectra and the crystal microscopic local structure in D4h symmetry crystal fields is established. The crystal local structure , optical absorption spectra and diffuse reflectance spectra of Ni（ IO3 ）2·2H2O crystal are explained uniformly. The unknown optical fine structure , electron paramagnetic resonance （EPR） spectra （ zero-field splitting（ZFS） D-value and g-factor ） of Ni（ IO3）2·2H2O are calculated at the same time. The theoretical results are in good agreement with experimental data.