TITLE

Density functional theory investigation of hyperfine coupling constants in peroxyl radicals

AUTHOR(S)
Wetmore, Stacey D.; Boyd, Russell J.
PUB. DATE
May 1997
SOURCE
Journal of Chemical Physics;5/8/1997, Vol. 106 Issue 18, p7736
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Presents a density functional theory investigation of hyperfine coupling constants in peroxyl radicals. Basis set effects; Effects of different gradient-correlated functionals; Erratic and strongly fluctuating results for the fluoroperoxyl radical.
ACCESSION #
4212291

 

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