【摘要】 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（C_s,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。更多还原

【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^<sub>-1,15,000cm^-1 in the near-infrared region is given. The interpretation of the near-infrared absorption spectra of tourmaline is satisfactory.更多还原