Abstract
DV-Xα electronic structure calculations are repotted for NbF5, NbF −5 , NbOF −5 , NbOF 2−5 and for the clusters Nb2O2F 3−9 , NbAl2OF 6−15 , and AlNb2O2F 5−14 . The charges, bond orders, and system stability are analyzed. The results of calculations are used to discuss the structural peculiarities of glasses based on niobium oxytrifluoiide and aluminum tnfluoride.
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Translated fromZhumal Strukturnoi Khimii, Vol. 41, No. 2, pp. 263-268, March–April, 2000.
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Ignatieva, L.N., Buznik, V.M. Quantum chemical study of the structure of glasses based on niobium oxytrifluoride. J Struct Chem 41, 212–216 (2000). https://doi.org/10.1007/BF02741585
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DOI: https://doi.org/10.1007/BF02741585