caa a22 4500 605487634 CHVBK 20210128100451.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00214-015-1747-y doi (NATIONALLICENCE)springer-10.1007/s00214-015-1747-y Udvardi L. Department of Theoretical Physics, Budapest University of Technology and Economics, Budafoki út 8, 1111, Budapest, Hungary aut The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in $$\hbox {N}\hbox {C}_{60}^{-1,3}$$ N C 60 - 1 , 3 [Elektronische Daten] [L. Udvardi] 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 $$\hbox {N}@\hbox {C}_{60}$$ N @ C 60 . The exchange couplings provided our calculations are in the range of 1.5meV which is large compared to the hyperfine interaction. The strong coupling can explain the missing EPR signal of the nitrogen in paramagnetic anions. Springer-Verlag Berlin Heidelberg, 2015 Fullerene nationallicence Exchange coupling nationallicence Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-4 1432-881X 134:12<1 2015 134 214 https://doi.org/10.1007/s00214-015-1747-y text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1747-y text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Udvardi L. Department of Theoretical Physics, Budapest University of Technology and Economics, Budafoki út 8, 1111, Budapest, Hungary aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/12(2015-12-01), 1-4 1432-881X 134:12<1 2015 134 214