Density functional theory calculations of isotropic hyperfine coupling constants of atoms and monohydrides

Isotropic hyperfine coupling constants of atoms (H, B, C, N, O, F) and monohydrides (CH, NH, OH) 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...

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Bibliographic Details
Published inChemical physics letters Vol. 235; no. 5; pp. 614 - 616
Main Authors Ishii, Nobuhiko, Shimizu, Tatsuo
Format Journal Article
LanguageEnglish
Published Elsevier B.V 31.03.1995
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Summary:Isotropic hyperfine coupling constants of atoms (H, B, C, N, O, F) and monohydrides (CH, NH, OH) 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. It is important to use a Slater-type orbital basis set which satisfies the cusp condition for electron density in order to obtain reliable results.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(95)00163-X