Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/36895
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dc.contributor.authorBağcı, Ali-
dc.contributor.authorHoggan, P.E.-
dc.date.accessioned2021-02-02T09:23:13Z
dc.date.available2021-02-02T09:23:13Z
dc.date.issued2020-
dc.identifier.issn2037-4631-
dc.identifier.urihttps://hdl.handle.net/11499/36895-
dc.identifier.urihttps://doi.org/10.1007/s12210-020-00953-3-
dc.description.abstractThis work describes the fully analytical method for the calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are expressed through relativistic molecular auxiliary functions derived in our previous paper (Bağcı and Hoggan in Phys Rev E 91(2):023303, 2015). The procedure for computation of the molecular auxiliary functions is detailed. It applies both in relativistic and non-relativistic electronic structure theory. It is capable of yielding highly accurate molecular integrals for all ranges of orbital parameters and quantum numbers. © 2020, Accademia Nazionale dei Lincei.en_US
dc.language.isoenen_US
dc.publisherSpringer Science and Business Media Deutschland GmbHen_US
dc.relation.ispartofRendiconti Linceien_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMulti-center integralsen_US
dc.subjectNon-integer principal quantum numbersen_US
dc.subjectSlater-type orbitalsen_US
dc.subjectElectronic structureen_US
dc.subjectQuantum chemistryen_US
dc.subjectQuantum theoryen_US
dc.subjectAnalytical evaluationen_US
dc.subjectAnalytical methoden_US
dc.subjectAuxiliary functionsen_US
dc.subjectElectronic structure theoryen_US
dc.subjectMolecular integralsen_US
dc.subjectOrbital parametersen_US
dc.subjectPrincipal quantum numbersen_US
dc.subjectComputation theoryen_US
dc.titleAnalytical evaluation of relativistic molecular integrals: III. Computation and results for molecular auxiliary functionsen_US
dc.typeArticleen_US
dc.identifier.volume31en_US
dc.identifier.issue4en_US
dc.identifier.startpage1089
dc.identifier.startpage1089en_US
dc.identifier.endpage1103en_US
dc.authorid0000-0001-7235-1713-
dc.identifier.doi10.1007/s12210-020-00953-3-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopus2-s2.0-85091350994en_US
dc.identifier.wosWOS:000572019300001en_US
dc.identifier.scopusqualityQ1-
dc.ownerPamukkale University-
item.languageiso639-1en-
item.cerifentitytypePublications-
item.openairetypeArticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextNo Fulltext-
item.grantfulltextnone-
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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