Abstract
Hyperfine coupling constants for small radicals have been calculated using the density-functional theory with a gradient-corrected (GC) local-spin-density approximation (LSDA). The agreement between the calculated and observed results is fairly good. The GC-LSDA is essential to calculate the isotropic hyperfine coupling constants for \ensuremath{\pi} radicals. For \ensuremath{\sigma} radicals, the simple LSDA also leads to relatively good results.
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More From: Physical review. A, Atomic, molecular, and optical physics
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