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Chem. J. Chinese Universities ›› 1985, Vol. 6 ›› Issue (10): 930.

• Articles • Previous Articles     Next Articles

The Map Analysis of Bonding orbital Wave Function of Fe-Mo-S Cluster the Analogue of the Nitrogenase Fe-Mo-Cofactor

Guo Chunxiao1, Shen Erzhong2   

  1. 1. Department of Chemistry, Jilin University, Changchun;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun
  • Received:1984-04-07 Online:1985-10-23 Published:1985-10-23

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Abstract: In this paper, using the program JDPLOTfor drawing wave function, which is made by ourself,we have drawn the isovalue maps and electronic density contour maps of bonding orbital wave function of four element ring FeS2,Mo of Fe-Mo-Scluster (the analogue of the nitrogenase) and analyzed the property of the bonding orbitals between Fe and Mo atoms. The existence of comparatively strong metal-metal bond between Fe and Mo atoms was further verified.

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