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

David Feller; John F Stanton; Ernest R Davidson

doi:10.1063/5.0114858

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

J Chem Phys. 2022 Sep 28;157(12):126101. doi: 10.1063/5.0114858.

Authors

David Feller¹, John F Stanton², Ernest R Davidson³

Affiliations

¹ Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA and University of Alabama, Tuscaloosa, Alabama 35487-0336, USA.
² Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA.
³ Department of Chemistry, University of Washington, Seattle, Washington 98195-1700, USA.

PMID: 36182434
DOI: 10.1063/5.0114858

Abstract

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 ²⁷Al (²P^o _1/2), -24.31 ²⁹Si (³P₀), 63.70 ³¹P (⁴S^o _3/2), 20.77 ³³S (³P₂), and 35.42 ³⁵Cl (²P^o _3/2). 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.