E. Voit, A. V. Voit, V. Goncharuk
May 1, 1999
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Journal
Journal of Structural Chemistry
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 [MoF54 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.