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- He, LimingKTH,Teoretisk kemi och biologi (author)
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
- Article/chapterEnglish2011
Publisher, publication year, extent ...
- 2011-11-08
- IOP Publishing,2011
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:kth-52545
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-52545URI
- https://doi.org/10.1088/0953-4075/44/22/225007DOI
Supplementary language notes
- Language:English
- Summary in:English
Part of subdatabase
- SwePubSwePub
Classification
Notes
- QC 201112220
- 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%.
Subject headings and genre
- NATURVETENSKAP Fysik hsv//swe
- NATURAL SCIENCES Physical Sciences hsv//eng
- SELF-CONSISTENT FIELDS
- ALKALI-METAL ATOMS
- BREIT INTERACTION
- RYDBERG STATES
- MICROWAVE SPECTROSCOPY
- MANY-BODY
- CORE
- INVERSIONS
- RUBIDIUM
- ENERGY
Added entries (persons, corporate bodies, meetings, titles ...)
- Zhu, Yunxia (author)
- Zhang, Meng (author)
- Tu, YaoquanKTH,Teoretisk kemi och biologi(Swepub:kth)u1kuh2ie (author)
- KTHTeoretisk kemi och biologi (creator_code:org_t)
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- In:Journal of Physics B: IOP Publishing44:22, s. 225007-0953-40751361-6455
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