Calculation of hyperfine coupling constants of muonated radicals
✍ Scribed by Alexandre Lopes de Magalhães; Maria João Ramos
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 405 KB
- Volume
- 165
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
A recently developed method of non-empirical wave-function calculation is applied to the calculation of ESR hyperfine coupling constants. In particular the effect of d orbitals on the computed values of these constants is investigated for I%$--and H2S'. In this note, we wish to report the use of the
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