Accurate hyperfine couplings for C59N

Details Accurate hyperfine couplings for C59N Accurate hyperfine couplings for C59N

2002-05-09

arxiv.org/abs/cond-mat/0205198v1

Physics

Condensed Matter

Materials Science

8 pages, 4 figures

Scientific paper

10.1016/S0009-2614(02)00879-5

We identify the shortcomings of existing ab initio quantum chemistry calculations for the hyperfine couplings in the recently characterized azafullerene, C59N. Standard gaussian basis sets in the context of all--electron calculations are insufficient to resolve the spin density near the cores of the atoms. Using the Projector Augmented Wave method implemented on top of a standard pseudopotential plane--wave density--functional framework, we compute significantly more accurate values for the Fermi contact interaction.

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