Calculation of multicenter nuclear attraction and electron repulsion integrals over Slater orbitals by Fourier transform method using Gegenbauer polynomials

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dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorMamedov, BA
dc.date.accessioned2025-01-27T20:29:27Z
dc.date.available2025-01-27T20:29:27Z
dc.date.issued2002
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractIn this study, using complete orthonormal sets of exponential type orbitals (ETOs), a single closed analytical relation is derived for a large number of different expansions of overlap integrals over Slater type orbitals (STOs) with the same screening parameters in terms of Gegenbauer coefficients. The general formula obtained for the overlap integrals is utilized for the evaluation of multicenter nuclear attraction and electron repulsion integrals appearing in the Hartree-Fock-Roothaan equations for molecules. The formulas given in this study for the evaluation of these multicenter integrals show good rate of convergence and great numerical stability under wide range of quantum numbers, scaling parameters of STOs and internuclear distances.
dc.identifier.doi10.1023/A:1022926504733
dc.identifier.endpage322
dc.identifier.issn0259-9791
dc.identifier.issue4
dc.identifier.scopus2-s2.0-0141497180
dc.identifier.scopusqualityQ2
dc.identifier.startpage309
dc.identifier.urihttps://doi.org/10.1023/A:1022926504733
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22952
dc.identifier.volume32
dc.identifier.wosWOS:000181795500001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherKluwer Academic/Plenum Publ
dc.relation.ispartofJournal of Mathematical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectexponential type orbitals
dc.subjectSlater type orbitals
dc.subjectoverlap integrals
dc.subjectmulticenter integrals
dc.titleCalculation of multicenter nuclear attraction and electron repulsion integrals over Slater orbitals by Fourier transform method using Gegenbauer polynomials
dc.typeArticle

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