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Density functional calculations of isotropic hyperfine coupling constants of radical cations

✍ Scribed by Eriksson, Leif A.; Malkin, Vladimir G.; Malkina, Olga L.; Salahub, Dennis R.


Book ID
120673575
Publisher
American Institute of Physics
Year
1993
Tongue
English
Weight
937 KB
Volume
99
Category
Article
ISSN
0021-9606

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Density-functional-theory calculations o
✍ Nobuhiko Ishii; Tatsuo Shimizu πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 394 KB

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