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按照配位场理论的中间场偶合方案,应用Wigner-Racah代数方法,导出了适用于具有任意对称性G_2(?)G_1和任意组态l~n的金属配合物电子—核间超精细相互作用能矩阵元公式,以及相应的配位场作用能和旋—轨偶合作用能矩阵元公式。举例计算了VO~(2+):Cd(NH_4)_2(SO_4)_2·6H_2O体系的电子光谱、Zeeman效应和基态电子能级的电子—核超精细相互作用及其自旋Hamilton常数A,结果与实验相吻合。
According to the intermediate field coupling scheme of coordination field theory, the Wigner-Racah algebra method is used to derive the superfine electron-nucleus interactions that are suitable for metal complexes with arbitrary symmetry G_2 (?) G_1 and any configuration l ~ n The matrix element formula, and the corresponding matrix field function and the spin-orbit coupling matrix element formula. An example is given to calculate the electron-nuclear hyperfine interaction between the electron-nuclear, the Zeeman effect and the ground-state electron energy level of the VO ~ (2 +): Cd (NH_4) _2 (SO_4) _2 · 6H_2O system and its spin- And experimental match.