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dc.contributor.author
Koziol, Karol
dc.contributor.author
Giménez, Carlos Ariel
dc.contributor.author
Aucar, Gustavo Adolfo
dc.date.available
2019-10-21T18:29:27Z
dc.date.issued
2018-01
dc.identifier.citation
Koziol, Karol; Giménez, Carlos Ariel; Aucar, Gustavo Adolfo; Breit corrections to individual atomic and molecular orbital energies; American Institute of Physics; Journal of Chemical Physics; 148; 4; 1-2018; 1-11; 044113
dc.identifier.issn
0021-9606
dc.identifier.uri
http://hdl.handle.net/11336/86684
dc.description.abstract
Several issues concerning Breit correction to electron-electron interaction in many-electron systems, which are important in precise atomic and molecular calculations, are presented. At first, perturbative versus self-consistent calculations of Breit correction were studied in selected cases. Second, the Z-dependence of Breit contribution per subshell is shown, based on values calculated for selected atoms with 30 ≤ Z ≤ 118. Third, the relations between magnetic and retardation parts of Breit interaction are analyzed. Finally, Gaunt contribution calculated for Kr, Xe, and Rn noble gas atoms and its iso-electronic HBr, HI, and HAt diatomic molecules has been compared to full-Breit atomic calculations. We found that Breit corrections should be treated by self-consistent calculations and that there is a functional dependence of those corrections for subshells as ϵnlBreit(Z)â‰a×Zb. We also found that molecular Gaunt corrections are close to their atomic counterparts for inner electrons though they are not for outer orbitals. In any case, accurate calculations must include retardation correction in addition to Gaunt.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc/2.5/ar/
dc.subject
EFECTOS RELATIVISTAS
dc.subject
GAUNT
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NIVELES DE ENERGÍA ATÓMICOS
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Breit corrections to individual atomic and molecular orbital energies
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2019-10-18T15:46:36Z
dc.identifier.eissn
0021-9606
dc.journal.volume
148
dc.journal.number
4
dc.journal.pagination
1-11; 044113
dc.journal.pais
Estados Unidos
dc.description.fil
Fil: Koziol, Karol. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
dc.description.fil
Fil: Giménez, Carlos Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina. Universidad Nacional del Nordeste; Argentina
dc.description.fil
Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina
dc.journal.title
Journal of Chemical Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1063/1.5017986
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://aip.scitation.org/doi/10.1063/1.5017986
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