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DENSITY-FUNCTIONAL CALCULATIONS OF FERMI CONTACT HYPERFINE COUPLING PARAMETERS

TitleDENSITY-FUNCTIONAL CALCULATIONS OF FERMI CONTACT HYPERFINE COUPLING PARAMETERS
Publication TypeJournal Article
Year of Publication1995
AuthorsCohen, MJ, Chong, DP
JournalChemical Physics Letters
Volume234
Pagination405-412
Date PublishedMar
Type of ArticleArticle
ISBN Number0009-2614
KeywordsACCURATE, APPROXIMATION, CORRELATED MOLECULAR CALCULATIONS, DOUBLE-RESONANCE, EXCHANGE-ENERGY, GAUSSIAN-BASIS SETS, MAGNETIC-RESONANCE SPECTRUM, optical, SPECTROSCOPY, TRANSITION
Abstract

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, C2H2F, CH, NH+, NH, OH+, OH, FH, FF-, CN, NO2. Results show that using Becke’s new three-parameter exchange functional leads to improved agreement with experiment.
URL<Go to ISI>://A1995QK79900022