Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/10576
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dc.contributor.authorBağcı, Ali-
dc.contributor.authorHoggan, P.E.-
dc.contributor.authorAdak, M.-
dc.date.accessioned2019-08-16T13:31:45Z
dc.date.available2019-08-16T13:31:45Z
dc.date.issued2018-
dc.identifier.issn2037-4631-
dc.identifier.urihttps://hdl.handle.net/11499/10576-
dc.identifier.urihttps://doi.org/10.1007/s12210-018-0734-3-
dc.description.abstractThe Slater-type orbital basis with non-integer principal quantum numbers is a physically and mathematically motivated choice for molecular electronic structure calculations in both non-relativistic and relativistic theory. The non-analyticity of these orbitals at r= 0 , however, requires analytical relations for multi-center integrals to be derived. This is nearly insurmountable. Previous papers by the present authors eliminated this difficulty. Highly accurate results can be achieved by the procedure described in these papers, which place no restrictions on quantum numbers in all ranges of orbital parameters. The purpose of this work is to investigate computational aspects of the formulae given in the previous paper. It is to present a method which helps to increase computational efficiency. In terms of the processing time, evaluation of integrals over Slater-type orbitals with non-integer principal quantum numbers is competitive with those over Slater-type orbitals with integer principal quantum numbers. © 2018, Accademia Nazionale dei Lincei.en_US
dc.language.isoenen_US
dc.publisherSpringer-Verlag Italia s.r.l.en_US
dc.relation.ispartofRendiconti Linceien_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAuxiliary functionsen_US
dc.subjectMulti-center integralsen_US
dc.subjectSlater-type orbitalsen_US
dc.subjectComputation theoryen_US
dc.subjectComputational efficiencyen_US
dc.subjectElectron energy levelsen_US
dc.subjectElectronic structureen_US
dc.subjectFunction evaluationen_US
dc.subjectQuantum theoryen_US
dc.subjectAnalytical evaluationen_US
dc.subjectComputational aspectsen_US
dc.subjectEvaluation of integralsen_US
dc.subjectMolecular electronic structure calculationsen_US
dc.subjectPrincipal quantum numbersen_US
dc.subjectQuantum chemistryen_US
dc.titleAnalytical evaluation of relativistic molecular integrals. II: Method of computation for molecular auxiliary functions involveden_US
dc.typeArticleen_US
dc.identifier.volume29en_US
dc.identifier.issue4en_US
dc.identifier.startpage765
dc.identifier.startpage765en_US
dc.identifier.endpage775en_US
dc.identifier.doi10.1007/s12210-018-0734-3-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopus2-s2.0-85052084253en_US
dc.identifier.wosWOS:000452080600003en_US
dc.identifier.scopusqualityQ1-
dc.ownerPamukkale University-
item.languageiso639-1en-
item.fulltextNo Fulltext-
item.openairetypeArticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
item.grantfulltextnone-
crisitem.author.dept17.03. Physics-
crisitem.author.dept17.03. Physics-
Appears in Collections:Fen-Edebiyat Fakültesi Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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