화학공학소재연구정보센터
Chemistry Letters, Vol.46, No.6, 879-882, 2017
Decomposition of Effective Exchange Integrals of Radical Dimers Using Bond Energy Density Analysis
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.