Journal of Structural Chemistry

, Volume 40, Issue 3, pp 380–386 | Cite as

Quantum chemical study of the structure of molybdenum pentafluoride

  • E. I. Voit
  • A. V. Voit
  • V. K. Goncharuk
  • V. I. Sergienko
Article
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Abstract

The geometrical and electronic structure of various configurations of molybdenum pentafluoride are studied in the nonrelativistic approximation of the DV-Xα method. It is shown in a cluster approximation that the presence of the MoF5 monomer with a distorted trigonal bipyramid (C2v symmetry) and cyclic trimer [MoF5]3(D3h symmetry) configurations is most probable for the liquid and gaseous phases. High probability of the existence of cyclic tetramers [MoF5 4 of lower symmetry (D2h) is confirmed for the crystalline state. The geometrical parameters calculated for the most stable clusters and the data on their stability agree well with the experimental data.

Keywords

Fluorine Atom Quantum Chemical Study Molybdenum Atom Inorganic Fluoride Nonrelativistic Approximation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Copyright information

© Kluwer Academic/Plenum Publishers 1999

Authors and Affiliations

  • E. I. Voit
    • 1
  • A. V. Voit
    • 1
  • V. K. Goncharuk
    • 1
  • V. I. Sergienko
    • 1
  1. 1.Institute of Chemistry, Far-East BranchRussian Academy of SciencesRussia

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