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

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

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)997-1014
Number of pages18
JournalJournal of Structural Chemistry
Volume57
Issue number5
DOIs
Publication statusPublished - 1 Sep 2016
Externally publishedYes

Keywords

  • C–H bond dissociation
  • density functional theory
  • Fe(III)–O
  • Fe(IV)=O
  • iron hydroxide
  • paired orbital basis set
  • solutions with broken spin symmetry
  • spin density
  • V=O group dissociation

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