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由于硝酸钒锌二安替比林晶体[Zn(antipyrine)2(NO3)2∶VO2+]中配体O2-的自旋-轨道耦合参量0pζ≈150cm-1与中心过渡族3d1离子V4+的ζ0d≈248 cm-1相差不太大,故配体的自旋-轨道耦合参量0pζ对电子顺磁共振(EPR)谱和光吸收谱的贡献必须考虑。采用双自旋-轨道耦合参量模型和相关的晶体场能级公式,计算了Zn(antipyrine)2(NO3)2∶VO2+晶体的EPR谱和光吸收谱,所得理论结果与实验发现很好符合;确定了该晶体的局域对称结构沿C4轴的四角畸变约为0.45 nm;计算发现,较大的κ值说明VO2+中未配对的s电子对超精细结构常数有较大的贡献。并对上述这些结果的合理性进行了讨论。
Since the spin-orbit coupling parameter 0pζ≈150cm-1 of the ligand O2- in the Zn (antipyrine) 2 (NO3) 2VO2 +] crystal and the ζ0d≈ of the central transition group 3d1 ion V4 + 248cm-1 is not too big difference, so the ligand spin-orbit coupling parameters 0pζ electronic paramagnetic resonance (EPR) spectrum and light absorption spectrum contribution must be considered. The EPR spectra and optical absorption spectra of Zn (antipyrine) 2 (NO3) 2VO2 + crystal were calculated by using the spin-orbit coupling parameter model and the related crystal field level formula. The theoretical results obtained are in good agreement with the experimental results. The quadrangular distortion along the C4 axis of the local symmetry structure of this crystal is about 0.45 nm. The calculated κ value shows that the unpaired s electrons in VO2 + have a great contribution to the hyperfine structure constant. The rationality of these results is discussed.