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

Autor: Bierón, Jacek, Fischer, Charlotte Froese, Indelicato, Paul, Jönsson, Per, Pyykkö, Pekka
Rok vydání: 2009
Předmět:
Zdroj: Physical Review A: Atomic, Molecular and Optical Physics 79, 5 (2010) 052502
Druh dokumentu: Working Paper
DOI: 10.1103/PhysRevA.79.052502
Popis: 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.
Databáze: arXiv