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

研究成果: Article査読

1 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)879-882
ページ数4
ジャーナルChemistry Letters
46
6
DOI
出版ステータスPublished - 2017

ASJC Scopus subject areas

  • Chemistry(all)

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