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中国物理学会期刊

红宝石中分子轨道效应和塞曼参数的确定

CSTR: 32037.14.aps.21.608

EFFECTS OF MOLECULAR ORBITALS AND CALCULATION OF THE ZEEMAN PARAMETERS IN RUBY

CSTR: 32037.14.aps.21.608
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  • 本文在配位场理论中利用普遍的静电相互作用参数,计算了红宝石吸收线的位置,结果比前人稍有改善。讨论了这些参数与分子轨道的关系,利用了二个共价键参数和自由离子参数,虽然引入的参数很少,但所得结果与上面的计算相近,并定出Nπ≌0.92,Nσ≌0.89。计算了推广等效自旋哈密顿中的参数,发现修正项中的g因子是来自四级微扰的贡献,其数量级约为10-5。得到了红宝石R线的等效哈密顿。

     

    The positions of the absorption lines in ruby are calculated with the general electrostatic interaction parameters in the ligand-field theory. Consistence of the theory with experiment is slightly better than those obtained previously. The effects of molecular orbi-tals on these parameters are discussed. Similar results are obtained by a calculation using two covalence parameters and other known free-ion parameters. In this method, the calculated values of Nπ≌0.92 and Nσ≌0.89 are obtained. The parameters in the generalized effective Spin-Hamiltonian are calculated. It is found that the g-factor in the modified term results from the contribution of the fourth order perturbation, and its order of magnitude is about 10-5. The effective Hamiltonian which is used to describe the R line of ruby was obtained.

     

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