Accurate hyperfine couplings for C59N

被引:10
作者
Csányi , G
Arias, TA
机构
[1] Univ Cambridge, Cavendish Lab, TCM Grp, Cambridge CB3 0HE, England
[2] Cornell Univ, Atom & Solid State Phys Lab, Ithaca, NY 14853 USA
关键词
D O I
10.1016/S0009-2614(02)00879-5
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:552 / 556
页数:5
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