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文献中已经提出了很多计算晶体中过渡金属离子零场分裂的微观理论 ,它们适用于不同对象 .证明了这些理论可以发展成一个统一的理论 ,称这个统一的理论为等效哈密顿理论 .若将自旋 轨道与自旋 自旋相互作用作为微扰 ,静电势与晶场势作为零级进行处理 ,其收敛情况很好 ,并且适用于所有过渡金属离子 (3dN ,N =2～ 8)以及所有对称 .在发展与建立等效哈密顿理论的过程中 ,还给出了各相互作用矩阵元的计算公式、等效哈密顿的表达式 ,自旋哈密顿的矩阵形式 ,以及各种对称下非零零场分裂参量等 ,这些表达式对于研究过渡金属离子零场分裂参量和光谱具有普遍适用的意义 .
The literature has proposed a number of microscopic theories for calculating the zero-field splitting of transition metal ions in crystals, which are applicable to different objects. It is proved that these theories can be developed into a unified theory and call this unified theory equivalent Hamiltonian. The interaction of spin orbit and spin spin is considered as perturbation, and the electrostatic potential and the crystal field are treated as zero order. The convergence is good and is suitable for all transition metal ions (3dN, N = 2-8) and All symmetry.In the process of developing and establishing the equivalent Hamiltonian theory, the formulas of each interaction matrix element, the equivalent Hamiltonian expression, the spin Hamiltonian matrix form, and various symmetries Non-zero field splitting parameters, etc. These expressions are of universal significance for studying zero-field splitting parameters and spectra of transition metal ions.