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.

引用

页数：10

共 46 条

[1]

[Anonymous], 1986, Atomic Many-Body Theory

[2]

[Anonymous], ANGEW CHEM

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