期刊
JOURNAL OF CHEMICAL PHYSICS
卷 118, 期 22, 页码 9987-9989出版社
AIP Publishing
DOI: 10.1063/1.1573190
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We report, for the first time, a reasonably good calculation of Xe shielding in a fullerene. We find the Xe-129 intermolecular shielding value [sigma(Xe-129@C-60)-sigma(Xe atom)] = -181.58 ppm (B3LYP), in very good agreement with the value observed for Xe-129@C-60 dissolved in liquid benzene. (C) 2003 American Institute of Physics.
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