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

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

doi:10.1063/5.0114858

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

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

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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 27 Al ( 2 P o 1/2 ), -24.31 29 Si ( 3 P 0 ), 63.70 31 P ( 4 So 3/2 ), 20.77 33 S ( 3 P 2 ), and 35.42 35 Cl ( 2 P 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.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS configuration interaction correlation-consistent basis sets coupled-cluster methods density functional theory fundamental constants hyperfine structure relativistic corrections restricted open-shell Hartree-Fock spintronics unrestricted Hartree-Fock

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Feller, David, Stanton, John F., Davidson, Ernest R.. 2022-09-22. Atomic isotropic hyperfine properties for second row elements (Al–Cl). https://doi.org/10.1063/5.0114858

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