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Analysis of spin-polarized solutions in the basis set of paired orbitals

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Abstract

This work is a brief review of the authors’ applications of Löwdin–Amos–Hall paired orbitals for the analysis of spin-polarized DFT solutions. The possibilities of this approach are demonstrated on the example (1) of models of Fe(III) hydroxocomplexes with two forms of the terminal oxo center, which are involved in the detachment of methane hydrogen, and (2) models of vanadium oxide experiencing the dissociation of the vanadyl group.

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Authors and Affiliations

  1. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    S. Ph. Ruzankin, A. A. Shubin, V. Yu. Koval’skii & I. L. Zil’berberg

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  1. S. Ph. Ruzankin
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  2. A. A. Shubin
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  3. V. Yu. Koval’skii
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  4. I. L. Zil’berberg
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Correspondence to I. L. Zil’berberg.

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Translated from Zhurnal Strukturnoi Khimii, Vol. 57, No. 5, pp. 1047-1065, June-July, 2016.

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Ruzankin, S.P., Shubin, A.A., Koval’skii, V.Y. et al. Analysis of spin-polarized solutions in the basis set of paired orbitals. J Struct Chem 57, 997–1014 (2016). https://doi.org/10.1134/S0022476616050218

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