Abstract
The geometrical and electronic structure of various configurations of niobium pentafluoride is studied in the nonrelativistic approximation of the DV-Xα method. It is shown in a cluster approximation that the presence of the NbF5 monomer in various geometrical configurations and of the cyclic [NbF5]3 trimer (D3h symmetry) is most probable for the liquid and gaseous phases. Formation of infinite [NbF5]n chains is unlikely. For the most stable clusters, the calculated geometrical parameters are in satisfactory agreement with the available experimental data.
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