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The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in N@\(C^{-1,3}_{60}\)

  • L. UdvardiEmail author
Chapter
Part of the Highlights in Theoretical Chemistry book series (HITC, volume 12)

Abstract

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 couplings provided our calculations are in the range of 1.5 meV which is large compared to the hyperfine interaction. The strong coupling can explain the missing EPR signal of the nitrogen in paramagnetic anions.

Keywords

Fullerene Exchange coupling 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  1. 1.Department of Theoretical PhysicsBudapest University of Technology and EconomicsBudapestHungary

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