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Density functional calculations of Fermi contact hyperfine coupling parameters

✍ Scribed by Michael J. Cohen; Delano P. Chong

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 496 KB
Volume: 234
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)00024-x

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✦ Synopsis

Fermi contact parameters are calculated with a range of one-particle basis sets and functionals. The parameters are determined at all nuclei in the following eleven radicals: C2H3, CzHEF, CH, NH +, NH, OH +, OH, FH, FF , CN, NO 2. Results show that using Becke's new three-parameter exchange functional leads to improved agreement with experiment.

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