高等学校化学学报

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (3): 361.

• 论文 • 上一篇    下一篇

过渡金属络合物自旋哈密顿算符的理论分析

巴信武, 李伯符, 孙家锺   

  1. 吉林大学理论化学研究所, 130023
  • 收稿日期:1989-05-03 出版日期:1991-03-24 发布日期:1991-03-24
  • 通讯作者: 李伯符
  • 基金资助:

    国家自然科学基金

Theoretical Studies on Spin Hamiltonian of Transition Metal Complexes

Ba Xin-wu, Li Bo-fu, Sun Jia-zhong   

  1. Institute of Theoretical Chemistry, JiLin University, Changchun, 130023
  • Received:1989-05-03 Online:1991-03-24 Published:1991-03-24

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摘要： 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。

关键词: 自旋哈密顿算子, 自旋-自旋偶极作用, Fermi作用, Lande因子, 准自旋

Abstract: 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.

Key words: Spin Hamiltonian, Magnetic spin-spin interaction, Fermi interaction, Lande-factor, Quasi-spin

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