Calculation of hyperfine coupling constants of radicals by density-functional theory
- 1 August 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 48 (2) , 1691-1694
- https://doi.org/10.1103/physreva.48.1691
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 π radicals. For σ radicals, the simple LSDA also leads to relatively good results.Keywords
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