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
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 605487634 | ||
| 003 | CHVBK | ||
| 005 | 20210128100451.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20151201xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1747-y |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1747-y | ||
| 100 | 1 | |a Udvardi |D L. |u Department of Theoretical Physics, Budapest University of Technology and Economics, Budafoki út 8, 1111, Budapest, Hungary |4 aut | |
| 245 | 1 | 4 | |a 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 |h [Elektronische Daten] |c [L. Udvardi] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Fullerene |2 nationallicence | |
| 690 | 7 | |a Exchange coupling |2 nationallicence | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-4 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1747-y |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1747-y |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 100 |E 1- |a Udvardi |D L. |u Department of Theoretical Physics, Budapest University of Technology and Economics, Budafoki út 8, 1111, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/12(2015-12-01), 1-4 |x 1432-881X |q 134:12<1 |1 2015 |2 134 |o 214 | ||