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中国物理学会期刊

电气石中离子对(Fe2+—Fe3+跃迁

CSTR: 32037.14.aps.34.164

THE TRANSITIONS OF Fe2+-Fe3+ PAIRS IN TOURMALINE

CSTR: 32037.14.aps.34.164
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  • 本文在晶体场理论的基础上,采用Fe2+的自洽场解析近似3d轨道,考虑到电气石中b,c两位置的实际对称性(Cs,C1),计算了属于3d6组态的Fe2+在该两位置的自旋允许能谱:用离子对跃迁的观点,从理论上探讨了前人尚未处理过的离子对的(Fe2+(g)-Fe3+)→(Fe2+(e)-Fe2+)跃迁;并对偏振依赖性很大的三条谱:9000cm-1,13800cm-1,15000cm-1作了强度估计,较为满意地解释了电气石的近红外光谱。

     

    Crystal field theory has been used to calculate the spin allowed transition of Fe2+ ions with 3d6 configuration in the two substitutional sites of interest in tourmaline, i. e., in b and c-sites which have Cs and C1 point group respectively, by using Zhao's SCP d-orbit of Fe2+ ion. The transition of Fe2+-Fe3+ ion pairs, (Fe2+g-Fe3+)→(Fe2+e-Fe3+) which has not previously been studied, is discussed here theoretically. An estimate of the magnitude of the intensity of the three strongly polarized (E⊥c>>E//c) bands near 9,000cm-1,13,800cm-1,15,000cm-1 in the near-infrared region is given. The interpretation of the near-infrared absorption spectra of tourmaline is satisfactory.

     

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