Chem. J. Chinese Universities ›› 1991, Vol. 12 ›› Issue (1): 76.

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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

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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