Natural orbitals in multiconfiguration calculations of hyperfine-structure parameters

Schiffmann, Sacha (author): Lund University,Lunds universitet,Matematisk fysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Mathematical Physics,Department of Physics,Departments at LTH,Faculty of Engineering, LTH,Université Libre de Bruxelles (ULB)

Godefroid, Michel (author): Univ Libre Bruxelles, Spect Quantum Chem & Atmospher Remote Sensing, CP 160-09, B-1050 Brussels, Belgium.,Université Libre de Bruxelles (ULB)

Ekman, Jörgen (author): Malmö University,Malmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM)

Jönsson, Per (author): Malmö University,Malmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM)

Fischer, Charlotte Froese (author): Univ British Columbia, Dept Comp Sci, 2366 Main Mall, Vancouver, BC V6T 1Z4, Canada.,University of British Columbia

(creator_code:org_t)

American Physical Society, 2020
2020
English.
In: Physical Review A. Atomic, Molecular, and Optical Physics. - : American Physical Society. - 1050-2947 .- 1094-1622. ; 101:6

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Abstract Subject headings

We are reinvestigating the hyperfine structure of sodium using a fully relativistic multiconfiguration approach. In the fully relativistic approach, the computational strategy somewhat differs from the original nonrelativistic counterpart used by P. Jonsson et al., Phys. Rev. A 53, 4021 (1996). Numerical instabilities force us to use a layer-by-layer approach that has some broad unexpected effects. Core correlation is found to be significant and therefore should be described in an adequate orbital basis. The natural-orbital basis provides an interesting alternative to the orbital basis from the layer-by-layer approach, allowing us to overcome some deficits of the latter, giving rise to magnetic dipole hyperfine structure constant values, in excellent agreement with observations. Effort is made to assess the reliability of the natural-orbital bases and to illustrate their efficiency.

By the author/editor: Schiffmann, Sach ...; Godefroid, Miche ...; Ekman, Jörgen; Jönsson, Per; Fischer, Charlot ...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Atom and Molecul ...

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