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Density functional calculations of the physicochemical properties of formamidyl radicals

✍ Scribed by V. V. Turovtsev; Yu. D. Orlov; I. A. Petrov; A. N. Kizin; Yu. A. Lebedev


Book ID
110184081
Publisher
International Academic Publishing Co (Nauka/Interperiodica)
Year
2008
Tongue
English
Weight
185 KB
Volume
82
Category
Article
ISSN
0036-0244

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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