推导了d3(C*3v)组态离子的中间场能量矩阵，建立了红宝石(Cr3+：A12O3)晶体基态 4A2零场分裂(ZFs)参量D及2E态分裂△E(2E)与其晶体结构之间的定量关系；假设晶格 畸变的基础上，统一地计算了Cr3+：A12O3晶体的ZFS参量D、Zeeman g因子、精细光谱及 2E态的分裂△E(2E)，计算结果与实验观测十分吻合．定量的研究结果表明：当Cr3+离子掺入 A12O3晶体后，6个O2-配体向中心金属离子Cr3+移动0．00325 nm；同时，沿晶轴[111]方 向，Cr3+离子上方上三角晶位的三个O2-配体偏向[111]轴0．286°，而下三角晶位的三个O2- 配体偏向[111]轴1．118°．
In this paper, the intermediate field energy matrices of the double-valued group for d3 configuration are derived. The relationship among the crystal structure parameters, the ZFS parameter D and the splitting △E(2E) of the 2E state in Cr3+:A12O3 laser crystal are established. On the basis of the hypothesis of the crystal lattice distortion, the ZFS parameter D, Zeeman g factor, optical fine spectra, and the splitting △E(2E) of the 2E state are calculated, the obtained results are in good agreement with experiment data reported in the literatures. The results show quantitatively that the six O2- ligand moves towards the central Cr3+ ion by O.OO325 nm, meanwhile, the front three O2- of the Cr3+ rotate O.286° toward [111] axis while the back three O2- rotate 1.118° toward it.
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