2009/09/22 by L. Udvardi, Udvardi, L.
Chemistry · Engineering · Physics and Astronomy · #Atomic and Molecular Physics #FOS: Physical sciences #Fullerene Chemistry and Applications #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Molecular Junctions and Nanostructures #Other Condensed Matter (cond-mat.other) #cond-mat.mes-hall #cond-mat.other
paper · pdf · doi:10.48550/arxiv.0909.3939
arxiv created 2009/09/22 · openalex publication_date 2009/09/22 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
MCSCF calculations are performed in order to determine the exchange coupling between the 2p electrons of the N atom and the LUMOs of the fullerene cage in the case of mono- and tri-anions of N@C60. The exchange coupling resulted by our calculations is large compared to the hyperfine interaction. The strong coupling can explain the missing EPR signal of the nitrogen in paramagnetic anions.