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Density-functional-theory calculations of isotropic hyperfine coupling constants of radicals

✍ Scribed by Nobuhiko Ishii; Tatsuo Shimizu

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
394 KB
Volume
225
Category
Article
ISSN
0009-2614

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✦ Synopsis

Isotropic hypefine coupling constants for the radicals BH2, CH? , NH2, OH:, BHr , CH,, NH:, H*CN, HzCO+ and CH&H are calculated using density-functional theory with a gradient-corrected local-spin-density approximation and a Slater-type-orbital basis set. The agreement between the calculated and observed results is fairly good. The effect of rare-gas atoms surrounding radicals on the isotropic hyperfine coupling constants is also discussed.

πŸ“œ SIMILAR VOLUMES

Density functional calculations of Fermi
Density functional calculations of Fermi contact hyperfine coupling parameters
✍ Michael J. Cohen; Delano P. Chong πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 496 KB

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 function