混价与同价钼的Mo-Fe-S原子簇电子光谱研究

A Study of Electronic Spectra of Mo-Fe-S Clusters with Molybdenum of Mix-Valence and Iso-Valence

使用CNDO/2-UGCI法研究混价钼[(MoS_4)Fe(MoS_4O)]^(3-)及同价钼[Fe(MoS_4O)_2]^(3-)的电子光谱.指认了谱带,分析和比较了混价及同价体系原子簇谱带及其电荷转移性质.硫的d轨道用于计算有利于谱带的指认分析并改善了原子净电荷.

Wave lengths and transition intensity of electronic spectra of mix-valence molybdenum system [(MoS4)Fe(MoS4O)]3- and iso-valence molybdenum system [Fe(MoS4O)2]3- are obtained by means of CNDO/2-UGCI method: The theoretical results are in agreement with the experiment results of the system. The feature of the spectra is analyzed. The bands are assigned and the nature of their charge transfer is discussed. In addition, the assiging is more convenient from CI and the value of charge of Mo, Fe and S is more reasonable when d orbital of S is used in calculation.