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Density Functional Calculations of Isotropic Hyperfine Coupling Constants in .beta.-Ketoenolyl Radicals

โœ Scribed by Adamo, Carlo; Barone, Vincenzo; Fortunelli, Alessandro


Book ID
120486497
Publisher
American Chemical Society
Year
1994
Tongue
English
Weight
565 KB
Volume
98
Category
Article
ISSN
0022-3654

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โœ Nobuhiko Ishii; Tatsuo Shimizu ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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