高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (7): 1059.

• 论文 • 上一篇    下一篇

双核铁原子簇体系的CI计算

王晓朋, 李志儒, 孙家锺   

  1. 吉林大学化学系, 长春, 130023
  • 收稿日期:1993-08-02 修回日期:1994-03-29 出版日期:1994-07-24 发布日期:1994-07-24
  • 通讯作者: 李志儒.
  • 作者简介:王晓朋,女,29岁,硕士,现在大连理工大学化工学院.
  • 基金资助:

    国家自然科学基金

A Series of CI Calculations of Binuclear Iron Clusters

WANG Xiao-Peng, LI Zhi-Ru, SUN Jia-Zhong   

  1. Department of Chemistry, Jilin University, Changchun, 130023
  • Received:1993-08-02 Revised:1994-03-29 Online:1994-07-24 Published:1994-07-24

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摘要： 用INDO/CI方法研究了含有Fe-Fe键的原子簇体系[Fe2S2X4]2-(X=Cl,Br,I)的电子光谱及电子结构。对于这些多谱带体系,谱带波数计算值与实验值符合。在谱带的指认分析中,发现了πd*→πd等新的跃迁方式,对跃迁方式作了解释和分类,并讨论了谱带的电荷转移性质。此外,还对体系的化学键等性质进行了分析。

关键词: 铁原子簇, INDO/CI方法, 铁－铁键

Abstract: The electronic spectra and structures of [Fe2S2X4]2-(X=Cl, Br, I) are studied by using INDO/CImethod.The calculated values of wave number of the spectra correspond to the experimental results.The bands are assigned and the nature of their charge transfer is analyzed.In addition, some interesting electronic transitions and the nature of Fe-Fe bond are discussed.

Key words: Fecluser, INDO/CI method, Fe-Febond

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