高等学校化学学报

高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (1): 76.

• 论文 • 上一篇    下一篇

混价与同价钼的Mo-Fe-S原子簇电子光谱研究

李志儒, 高志明, 封继康   

  1. 吉林大学化学系, 130023
  • 收稿日期:1989-02-22 出版日期:1991-01-24 发布日期:1991-01-24
  • 通讯作者: 李志儒
  • 基金资助:

    国家自然科学基金

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

Li Zhi-ru, Gao Zhi-ming, Feng Ji-kang   

  1. Department of Chemistry, Jilin University, Changchun, 130023
  • Received:1989-02-22 Online:1991-01-24 Published:1991-01-24

PDF (PC)

被引次数

9

摘要： 使用CNDO/2-UGCI法研究混价钼[(MoS4)Fe(MoS4O)]3-及同价钼[Fe(MoS4O)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.

关键词: Mo-Fe-S原子簇, 电子光谱, UGCI

Abstract: 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 Sis more reasonable when d orbital of Sis used in calculation.

Key words: Mo-Fe-S, Cluster, Electronic spectrum, UGCI

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