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

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dc.authoridSeckin Gorgun, Nursen/0000-0001-9235-871X
dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorGorgun, Nursen Seckin
dc.date.accessioned2025-01-27T21:03:56Z
dc.date.available2025-01-27T21:03:56Z
dc.date.issued2011
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
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.
dc.description.sponsorshipTrakya University
dc.description.sponsorshipOne of the authors (N.S.G.) thanks Trakya University for financial support.
dc.identifier.doi10.1007/s00894-010-0851-0
dc.identifier.endpage1524
dc.identifier.issn1610-2940
dc.identifier.issue6
dc.identifier.pmid20872030
dc.identifier.scopus2-s2.0-79958119385
dc.identifier.scopusqualityQ2
dc.identifier.startpage1517
dc.identifier.urihttps://doi.org/10.1007/s00894-010-0851-0
dc.identifier.urihttps://hdl.handle.net/20.500.12428/27500
dc.identifier.volume17
dc.identifier.wosWOS:000291041800029
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectSlater-type orbitals
dc.subjectElectric field gradient integrals
dc.subjectHartree-Fock-Roothaan equations
dc.subjectUnsymmetrical one-range addition theorems
dc.titleCalculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems
dc.typeArticle

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