系列价态铁的瞬态络离子的电子结构与电子光谱

The Electronic Spectra and Structure of Iron Complex Cations with a Series of Valences (Ⅰ-Ⅵ)

用INDO/CI方法研究Ⅰ—Ⅵ价铁络离子Fe(OH)_4^(n-)(n=3,2,1),FeO(HO)_3^(-1),FeO_4^(n-)(n=3,2)体系的电子结构和电子光谱。讨论了Fe—O键的性质、体系稳定性等与铁的价态之间的关系。分析了谱带的变化规律和跃迁性质。

The iron complex cations with valences (Ⅰ- Ⅵ) , Fe(OH)4n- (n=3, 2, 1) , FeO(OH)3- . FeO4n- (n=3,2) are studied by INDO/CI method. The calculated values of wave numbers and oscillator strength of the bands correspond with the experimental results. We have assigned the bands and their nature of charge transfer. Regular change of the transitions with the valences of iron as well as the lables of the bands are observed. In addition, it is found that the characters of Fe-O bonds are non-covalent for Fe(Ⅰ) and Fe(Ⅱ), single bonds for Fe(Ⅲ) and Fe(Ⅳ), and double bonds for Fe ( Ⅴ) and Fe(Ⅵ) , respectively.