Atomic isotropic hyperfine properties for second row elements (Al-Cl)

David Feller

doi:10.1063/5.0114858

Atomic isotropic hyperfine properties for second row elements (Al-Cl)

2022-09-22

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DOI：10.1063/5.0114858

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Isotropic hyperfine properties have been obtained for the second row elements Al-Cl using a systematic composite approach consisting of a sequence of core/valence correlation consistent basis sets, up through aug-cc-pCV7Z, along with configuration interaction and coupled cluster methods. The best nonrelativistic final values for the atomic ground states (in MHz) are -1.80 Al-27 (P-2(1/2)o), -24.31 Si-29 (P-3(0)), 63.70 P-31 (S-4(3/2)o), 20.77 S-33 (P-3(2)), and 35.42 Cl-35 (P-2(3/2)o). We find a large K shell contribution to the spin density at the nucleus that is almost canceled by the L and M shell contributions. The spin density in atomic units is approximately linear with respect to the atomic number.

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CORRELATED MOLECULAR CALCULATIONS

GAUSSIAN-BASIS SETS

BORON

Atomic isotropic hyperfine properties for second row elements (Al-Cl)

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