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运用不可约张量算法和群理论构造了C3V对称晶场中3d5组态离子的252阶可完全对角化的微扰哈密顿矩阵。用此矩阵计算了Al2O3:Fe3+晶体的光谱精细结构、零场分裂参量(D,a-F)、晶体结构,其理论计算值与实验值相符合,并研究了自旋四重态、自旋二重态分别对基态能级的影响,证明了自旋四重态对基态能级的贡献是主要的,自旋二重态对基态能级的贡献虽很小,但却是不可忽略的。进一步研究了SO耦合作用、SS耦合作用对Al2O3:Fe3+晶体的光谱精细结构和零场分裂参量的影响,结果发现SO耦合作用是最主要的,SS耦合作用也是不可忽略的。
The 252 order fully perturbation Hamiltonian matrix of 3d5 configuration ions in the symmetry crystal field of C3V is constructed by the irreducible tensor algorithm and group theory. Using this matrix, the spectral fine structure, zero field splitting parameter (D, aF) and crystal structure of Al2O3: Fe3 + crystal were calculated. The calculated values agree well with the experimental data. The spin quadruplex, State on the energy level of the ground state. It is proved that the contribution of the spin quadruplet state to the ground state energy level is dominant. The contribution of the spin doublet state to the ground state energy level is small but not negligible. The effects of SO coupling and SS coupling on the spectral fine structure and zero-field splitting parameters of Al2O3: Fe3 + crystal were further studied. It was found that SO coupling was the most important and SS coupling was also not negligible.