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由分析观测到的Cs_3FeCl_5晶体中Fe~(2+)的吸收谱出发,本文假设Fe~(2+)离子处于畸变的四面体C_2,低对称晶位。利用一种方块对角化方案,对自旋三重态推出了C_2~*,自旋轨道直积表示对应的能量矩阵。适当选择参量,我们的计算结果与观测结果很好地一致。在可见光区观测到的大量锐峰都有了理论对应。同时,基态的能级分裂值与我们计算结果亦符合甚好。这样一来,不但从理论上很好地解释了观测到的吸收带,而且说明了Cs_3FeCl_5晶体的[FeCl_4]~(2-)络离子是由T_4→C_2,类型畸变。
Based on the analysis of the absorption spectra of Fe ~ (2+) in Cs_3FeCl_5 crystals, we assume that the Fe_ (2+) ions are in the distorted tetrahedron C_2 with low symmetry. Using a square diagonalization scheme, C_2 ~ * is introduced for the spin triplet state, and the spin-orbit direct product represents the corresponding energy matrix. With appropriate choice of parameters, our calculations are in good agreement with the observations. A large number of sharp peaks observed in the visible region have theoretical correspondence. At the same time, the ground-state splitting values are in good agreement with our calculations. In this way, not only the observed absorption band can be well explained theoretically, but also the type of [FeCl_4] ~ (2-) complex ion in Cs_3FeCl_5 crystal is changed from T_4 → C_2.