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.
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