Quantum chemical study of the structure of molybdenum pentafluoride

The geometrical and electronic structure of various configurations of molyb denum pentafluoride are studied in the nonrelativistic approximation of the DV-X-alpha method It is shown in a cluster approximation that the presence of the MoF5 monomer with a distorted trigonal bipyramid (C-2v symmetry) an d cyclic trimer [MoF5](3) (D-3h symmetry) configurations is most probable f or the liquid and gaseous phases. High probability of the existence of cycl ic tetramers [MoF5](4) of lower symmetry (D-2h) is confirmed for the crysta lline stare. The geometrical parameters calculated for the most stable clus ters and the data on their stability agree well with the experimental data.