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 language | English |
|---|---|
| Pages (from-to) | 879-882 |
| Number of pages | 4 |
| Journal | Chemistry Letters |
| Volume | 46 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 2017 |
Keywords
- Bond energy density analysis (bond-EDA)
- Effective exchange integral
- Quantum chemical calculation
ASJC Scopus subject areas
- Chemistry(all)