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Efficient Calculation of Isotropic Hyperfine Constants of Phosphorus Radicals Using Density Functional Theory

✍ Scribed by Nguyen, Minh Tho; Creve, Steven; Vanquickenborne, Luc G.


Book ID
120312557
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
162 KB
Volume
101
Category
Article
ISSN
1089-5639

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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