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 ob
Density functional theory calculations of isotropic hyperfine coupling constants of atoms and monohydrides
β Scribed by Nobuhiko Ishii; Tatsuo Shimizu
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 221 KB
- Volume
- 235
- Category
- Article
- ISSN
- 0009-2614
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