过渡金属络合物自旋哈密顿算符的理论分析

利用不可约张量方法讨论了过渡金属络合物自旋哈密顿。在考虑自旋轨作用、电子与其它电子旋轨作用、自旋-自旋偶极作用、Fermi作用和外磁场作用的近似下,得到了由分子参量表示的自旋哈密顿参量。在原子轨道近似下,近似地计算了红宝石的g因子,结果与实验符合得相当好,表明用本法解释过渡金属络合物的ESR谱是成功的。

Theoretical Studies on Spin Hamiltonian of Transition Metal Complexes

By means of the irreducible tensor method, a theoretical approach to the spin Hamiltonian of transition metal complexes involving the spin-orbit interaction, spin-other orbit interaction, Fermi interaction, magnetic spin-spin interaction and external magentic interaction is proposed. The parameter of the spin Hamiltonian, expressed in the molecular parameters is obtained. Under approximation of atomic orbital, the g-factor of ruby is calculated and the result is in good agreement with the experiments.