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.
Published as part of the special collection of articles “Festschrift in honour of P. R. Surjan.”
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© 2016 Springer-Verlag Berlin Heidelberg
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Udvardi, L. (2016). The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in N@\(C^{-1,3}_{60}\) . In: Szabados, Á., Kállay, M., Szalay, P. (eds) Péter R. Surján. Highlights in Theoretical Chemistry, vol 12. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-49825-5_17
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DOI: https://doi.org/10.1007/978-3-662-49825-5_17
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Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-662-49824-8
Online ISBN: 978-3-662-49825-5
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