Journal of Physical Chemistry A, Vol.110, No.44, 12338-12341, 2006
Density functional calculations of He-3 chemical shift in endohedral helium fullerenes: Neutral, anionic, and di-helium species
We report density functional calculations of He-3 nuclear magnetic resonance chemical shifts in a series of experimentally known endohedral helium fullerenes, He-n@C-m(q) (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 functional model, the results are in promising agreement with experiment. Density functional theory performs better than Hartree-Fock for the anionic systems. In the di-helium species confined in the small C-60 cage, besides the atomic displacements from the center position, the direct He-He interactions contribute to the He-3 shift.