Analysis of Spin-Polarized Solutions in the Basis Set of Paired Orbitals
S.F. Ruzankin, A.A. Shubin, V.Yu. Koval'skii, I.L. Zil'berberg
Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Keywords: теория функционала плотности, решения с нарушенной спиновой симметрией, базис парных орбиталей, спиновая плотность, гидроксид железа, диссоциация C-H связи, Fe(IV)=O, Fe(III)-O, диссоциация группы V=O, density functional theory, solutions with broken spin symmetry, paired orbital basis set, spin density, iron hydroxide, C-H bond dissociation, V=O group dissociation
Abstract
This work is a brief review of the authors’ works on the application 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 during the dissociation of the vanadyl group.
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