Accurate hyperfine couplings for C59N
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. © 2002 Elsevier Science B.V. All rights reserved.
Date Published
Journal
Chemical Physics Letters
Volume
360
Issue
5-6
Number of Pages
552-556,
URL
https://www.scopus.com/inward/record.uri?eid=2-s2.0-0037125471&doi=10.1016%2fS0009-2614%2802%2900879-5&partnerID=40&md5=729cdda5914073a4642fd12d706f1dfa
DOI
10.1016/S0009-2614(02)00879-5
Research Area
Group (Lab)
Tomas Arias Group