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A new relativistic Hartree-Fock calculation scheme and its application to the evaluation of fine-structure intervals for nd (n=3-40) series of sodium
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-8198-9284
2011 (English)In: Journal of Physics B: Atomic, Molecular and Optical Physics, ISSN 0953-4075, E-ISSN 1361-6455, Vol. 44, no 22, 225007- p.Article in journal (Refereed) Published
Abstract [en]

We present a new second-order representation of the relativistic Hartree-Fock equation, which can be solved by the standard Hartree-Fock technique. An alternative reduction for the magnetic part of the Breit interaction is presented in an explicit expression. A corresponding program has been developed, which improves significantly the scaled linear mesh introduced by Herman and Skillman. The structures for a number of atoms and ions are calculated and the agreement of our results with those published is excellent. We evaluate the fine-structure intervals of nd(n = 3-40) Rydberg series for sodium. The inverted fine-structure splitting values are obtained directly as the differences of eigenvalues obtained from a self-consistent field procedure. Taking into account the Gaunt effect enables the accuracy of the calculation to be substantially improved. The complete treatments reproduce very well the inverted fine structures along the Rydberg series and the relative difference between the present results and the experiments does not exceed 4.4%.

Place, publisher, year, edition, pages
2011. Vol. 44, no 22, 225007- p.
Keyword [en]
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Physical Sciences
URN: urn:nbn:se:kth:diva-52545DOI: 10.1088/0953-4075/44/22/225007ISI: 000296796600007ScopusID: 2-s2.0-80955141290OAI: diva2:467929
QC 201112220Available from: 2011-12-20 Created: 2011-12-19 Last updated: 2011-12-20Bibliographically approved

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He, LimingTu, Yaoquan
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