Density-functional-theory calculations o
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Nobuhiko Ishii; Tatsuo Shimizu
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Article
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1994
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Elsevier Science
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English
β 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