| Abstract
| - We report density functional calculations of 3He nuclear magnetic resonance chemical shifts in a series ofexperimentally known endohedral helium fullerenes, Hen@Cmq (n = 1, 2; m = 60, 70, 76, 78; q = 0, 6−),including for the first time anionic and di-helium species. Despite the lack of dispersion in the density functionalmodel, the results are in promising agreement with experiment. Density functional theory performs betterthan Hartree−Fock for the anionic systems. In the di-helium species confined in the small C60 cage, besidesthe atomic displacements from the center position, the direct He−He interactions contribute to the 3He shift.
|
