Decomposition of effective exchange integrals of radical dimers using bond energy density analysis

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1 Citation (Scopus)

Abstract

In this letter, effective exchange integrals of radical dimers obtained by density functional calculations are decomposed into atomic-pair components. The bond energy density analysis, which was originally proposed to evaluate the energy of a chemical bond, was found to be a useful tool to analyze the magnetic interaction of radical dimers.

Original languageEnglish
Pages (from-to)879-882
Number of pages4
JournalChemistry Letters
Volume46
Issue number6
DOIs
Publication statusPublished - 2017

Keywords

  • Bond energy density analysis (bond-EDA)
  • Effective exchange integral
  • Quantum chemical calculation

ASJC Scopus subject areas

  • Chemistry(all)

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