Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (7): 1059.
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WANG Xiao-Peng, LI Zhi-Ru, SUN Jia-Zhong
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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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WANG Xiao-Peng, LI Zhi-Ru, SUN Jia-Zhong. A Series of CI Calculations of Binuclear Iron Clusters[J]. Chem. J. Chinese Universities, 1994, 15(7): 1059.
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http://www.cjcu.jlu.edu.cn/EN/Y1994/V15/I7/1059
