High-accuracy Complete Active Space multiconfiguration Dirac-Hartree-Fock calculations of hyperfine structure constants of the gold atom - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Review A : Atomic, molecular, and optical physics [1990-2015] Année : 2009

High-accuracy Complete Active Space multiconfiguration Dirac-Hartree-Fock calculations of hyperfine structure constants of the gold atom

Résumé

The multiconfiguration Dirac-Hartree-Fock (MCDHF) model has been employed to calculate the expectation values for the hyperfine splittings of the 5d96s2 2D3/2 and 5d96s2 2D5/2 levels of atomic gold. One-, two-, and three-body electron correlation effects involving all 79 electrons have been included in a systematic manner. The approximation employed in this study is equivalent to a Complete Active Space (CAS) approach. Calculated electric field gradients, together with experimental values of the electric quadrupole hyperfine structure constants, allow us to extract a nuclear electric quadrupole moment Q(197Au)=521.5(5.0) mb.
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Dates et versions

hal-00363981 , version 1 (24-02-2009)
hal-00363981 , version 2 (06-04-2009)

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Jacek Bierón, Charlotte Froese Fischer, Paul Indelicato, Per Jönsson, Pekka Pyykkö. High-accuracy Complete Active Space multiconfiguration Dirac-Hartree-Fock calculations of hyperfine structure constants of the gold atom. Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2009, 79 (5), pp.052502. ⟨10.1103/PhysRevA.79.052502⟩. ⟨hal-00363981v2⟩
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