Complete-active-space multiconfiguration Dirac-Hartree-Fock calculations of hyperfine-structure constants of the gold atom

被引：37
作者：
Bieron, Jacek [1 ]
Fischer, Charlotte Froese [2 ]
Indelicato, Paul [3 ]
Jonsson, Per [4 ]
Pyykko, Pekka [5 ]
机构：
[1] Jagiellonian Univ, Inst Fizyki Imienia Mariana Smoluchowskiego, PL-30059 Krakow, Poland
[2] NIST, Gaithersburg, MD 20899 USA
[3] Univ Paris 06, CNRS, Ecole Normale Super, Lab Kastler Brossel, F-75252 Paris 05, France
[4] Malmo Univ, S-20506 Malmo, Sweden
[5] Univ Helsinki, Dept Chem, Helsinki, Finland
来源：
PHYSICAL REVIEW A | 2009年 / 79卷 / 05期
基金：
瑞典研究理事会; 芬兰科学院;
关键词：
atomic moments; configuration interactions; Dirac-Fock calculations; electron correlations; gold; hyperfine structure; quadrupole moments; SCALAR RELATIVISTIC CALCULATIONS; THEORETICAL CHEMISTRY; CONFIGURATION; AU-197; STATES; TABLE;
D O I：
10.1103/PhysRevA.79.052502
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
The multiconfiguration Dirac-Hartree-Fock model has been employed to calculate the expectation values for the hyperfine splittings of the 5d(9)6s(2) D-2(3/2) and 5d(9)6s(2) D-2(5/2) 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 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(Au-197)=521.5(5.0) mb.
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页数：10
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