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Quantum-Chemical Analysis of the Electron Transfer Mechanism in Model System MgNbF7 + 12MgCl2 by the Method of Frontier Molecular Orbitals

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Abstract

By the example of quantum-chemical analysis of the model system MgNbF7 + 12MgCl2, the possibilities of the method of frontier molecular orbitals in studying the mechanism of electron transfer in molten salts are demonstrated. The rich information provided by this method allows recommending it as a tool for testing the hypotheses on the mechanism of charge transfer in electrochemical systems.

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Authors and Affiliations

  1. Tananaev Institute of Chemistry and Technology of Rare Elements and Mineral Raw Materials, Cola Science Center, Russian Academy of Sciences, Apatity, 184209, Russia

    V. G. Kremenetsky & S. A. Kuznetsov

Authors
  1. V. G. Kremenetsky
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  2. S. A. Kuznetsov
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Correspondence to S. A. Kuznetsov.

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Original Russian Text © V.G. Kremenetsky, S.A. Kuznetsov, 2018, published in Elektrokhimiya, 2018, Vol. 54, No. 9, pp. 779–785.

Published on the basis of materials of the First International Conference on Intelligent Technologies in Power Engineering, Yekaterinburg, 2017.

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Kremenetsky, V.G., Kuznetsov, S.A. Quantum-Chemical Analysis of the Electron Transfer Mechanism in Model System MgNbF7 + 12MgCl2 by the Method of Frontier Molecular Orbitals. Russ J Electrochem 54, 676–682 (2018). https://doi.org/10.1134/S1023193518090069

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