Abstract
The possibility of formation of various ion clusters for lithium salts LiXF6 (X = As, P) is studied. The dynamic matrix of the clusters in a gas phase is calculated by numerical and analytical differentiation of the full energy of clusters in the MO LCAO approximation by the Hartree-Fock-Roothaan (HFR) method with the aid of program package PC GAMESS. Stable ionic clusters are ion pairs Li+[XF6]− with bi- and tridentate cation coordination relative to the octahedral anion, ion triplets [XF6]−Li+[XF6]− and Li+[XF6]−Li+ with bi- and tridentate coordination, and ion dimers { Li+[XF6]−}2 with bidentate coordination. Trimers {Li+[XF6]−}3 and tetramers {Li+[XF6]−}4 in the form of symmetrical ring structures with monodentate coordination are stable only for [AsF6]−. For stable ion species, densities of vibrational states and IR spectra are calculated.
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Translated from Elektrokhimiya, Vol. 41, No. 5, 2005, pp. 546–555.
Original Russian Text Copyright © 2005 by Popov, Nikiforov, Bushkova, Zhukovskii.
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Popov, S.E., Nikiforov, A.E., Bushkova, O.V. et al. Quantum-Chemical Investigation of Ionic Association of Lithium Salts LiXF6 (X = As, P). Russ J Electrochem 41, 476–484 (2005). https://doi.org/10.1007/s11175-005-0093-0
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DOI: https://doi.org/10.1007/s11175-005-0093-0