Details

Autor(en) / Beteiligte

• Feller, David
• Stanton, John F.
• Davidson, Ernest R.

Titel

Atomic isotropic hyperfine properties for first row elements (B–F) revisited

Ist Teil von

• The Journal of chemical physics, 2022-01, Vol.156 (3)

Ort / Verlag

United States: American Institute of Physics (AIP)

Erscheinungsjahr

2022

Quelle

American Institute of Physics

Beschreibungen/Notizen

• Benchmark quality isotropic hyperfine properties have been obtained for first row elements (B–F) using a systematic composite approach consisting of a sequence of core/valence correlation consistent basis sets, up through aug-cc-pCV8Z, along with configuration interaction and coupled cluster theory methods. The best nonrelativistic final values (in MHz) are 10.64 (B), 20.22 (C), 10.59 (N), –31.74 (O), and 318.30 (F) and are in very good agreement with available experimental values for these difficult-to-describe properties. Agreement is especially close in the case of N, which has the most accurate experimental value. The spin densities derived from the best composite level of theory were found to closely follow a simple quadratic scaling with the atomic number, Z. Finally, observed convergence rates in the 1-particle and n-particle expansions obtained here may be useful in judging likely accuracy that can be expected in studies of molecular systems.