Abstract
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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