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.
|Number of pages||4|
|Publication status||Published - 2017|
- Bond energy density analysis (bond-EDA)
- Effective exchange integral
- Quantum chemical calculation
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