Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems

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dc.contributor.authorGuseinov, Israfil I.
dc.contributor.authorGorgun, Nursen Seckin
dc.date.accessioned2024-06-12T11:14:12Z
dc.date.available2024-06-12T11:14:12Z
dc.date.issued2011
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThe electric field induced within a molecule by its electrons determines a whole series of important physical properties of the molecule. In particular, the values of the gradient of this field at the nuclei determine the interaction of their quadrupole moments with the electrons. Using unsymmetrical one-range addition theorems introduced by one of the authors, the sets of series expansion relations for multicenter electric field gradient integrals over Slater-type orbitals in terms of multicenter charge density expansion coefficients and two-center basic integrals are presented. The convergence of the series is tested by calculating concrete cases for different values of quantum numbers, parameters and locations of orbitals.en_US
dc.description.sponsorshipTrakya Universityen_US
dc.description.sponsorshipOne of the authors (N.S.G.) thanks Trakya University for financial support.en_US
dc.identifier.doi10.1007/s00894-010-0851-0
dc.identifier.endpage1524en_US
dc.identifier.issn1610-2940
dc.identifier.issue6en_US
dc.identifier.pmid20872030en_US
dc.identifier.scopus2-s2.0-79958119385en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage1517en_US
dc.identifier.urihttps://doi.org/10.1007/s00894-010-0851-0
dc.identifier.urihttps://hdl.handle.net/20.500.14551/23843
dc.identifier.volume17en_US
dc.identifier.wosWOS:000291041800029en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofJournal Of Molecular Modelingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSlater-Type Orbitalsen_US
dc.subjectElectric Field Gradient Integralsen_US
dc.subjectHartree-Fock-Roothaan Equationsen_US
dc.subjectUnsymmetrical One-Range Addition Theoremsen_US
dc.subjectUnified Analytical Treatmenten_US
dc.subjectNoncentral Potentialsen_US
dc.subjectCoulomben_US
dc.subjectIntegeren_US
dc.subjectDerivativesen_US
dc.subjectTranslationen_US
dc.titleCalculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theoremsen_US
dc.typeArticleen_US

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