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Atomic isotropic hyperfine properties for second row elements (Al-Cl)
David Feller1, John F Stanton2, Ernest R Davidson3
1Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA and University of Alabama, Tuscaloosa, Alabama 35487-0336, USA.
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 (2Po 1/2), -24.31 29Si (3P0), 63.70 31P (4So 3/2), 20.77 33S (3P2), and 35.42 35Cl (2Po 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.
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