Abstract
This work is a brief review of the authors’ applications of Lowdin–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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