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Accurate hyperfine couplings for C59N |
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| Authors: | G bor Cs nyi T. A. Arias |
| Affiliation: | a TCM Group, Cavendish Laboratory, University of Cambridge, Madingley Road, CB3 0HE, Cambridge, UK b Laboratory for Atomic and Solid State Physics, Cornell University, Ithaca, NY 14853, USA |
| Abstract: | 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 (PAW) method implemented on top of a standard pseudo-potential plane-wave density-functional framework, we compute significantly more accurate values for the Fermi contact interaction. |
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