Abstract
Isotropic hyperfine coupling constants for the radicals BH 2, CH 2 −, NH 2, OH 2 +, BH 3 −, CH 3, NH 3 +, H 2CO + and CH 2CH 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 observed results is fairly good. The effect of rare-gas atoms surrounding radicals on the isotropic hyperfine coupling constants is also discussed.
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