三角对称晶场中配体旋—轨耦合效应对D值和g因子的改进

The Improvement of Parameter D and Gyromagnetic Factors in Trigonal Symmetry Field with Considering the Effect of the Spin—Orbit Coupling of the Ligand Ions

本文以强场图象处理三角对称晶场d^2,d^8电子组态,考虑共价效应的影响。自旋—轨道耦合效应采用了分子轨道方法,用微扰环理论推导出包括配体的旋—轨耦合作用在内的d^2,d^8 电子组态的零场分裂D 值和g 因子(g_(11)和g(?))微扰公式,对C_sN_iX_3(X=Cl,Br,I)晶体作了具体计算,得到了一些有意义的结果。

In this paper we resolved d^2(d^8)ions in a trigonal symmetry field with the strong—field scheme.We considered the effect of covalency and considered the effect of spin—orbit coupling by using the molecular orbital method.The perturbation expressions ofthe parameter D and the gyromagnetic factors of d^2(d^8)ions including the spin—orbitcoupling of the ligand ions are derived by using the perturbation—loop method.Weestimated quautitatively the parameter D and the gyromagnetic factors of C_sN(?)X_3(X=Cl,Br,I),And we obtained some valuable results.