Accurate hyperfine couplings for C59N
نویسندگان
چکیده
منابع مشابه
Accurate hyperfine couplings for C59N
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...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2002
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(02)00879-5