Computation of molecular integrals over Slater-type orbitals. V. Calculation of multicenter electron-repulsion integrals using auxiliary functions

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dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorMamedov, BA
dc.date.accessioned2025-01-27T20:49:38Z
dc.date.available2025-01-27T20:49:38Z
dc.date.issued2000
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe multicenter electron-repulsion integrals appearing in the Hartree-Fock-Roothaan (HFR) equations for molecules are expressed in terms of the overlap integrals and the basic two-center Coulomb or hybrid integrals by the use of expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors (I.I. Guseinov, J. Mel. Struct. (Theochem) 417 (1997) 117), For the calculation of basic integrals the new auxiliary functions are introduced. The multicenter electron-repulsion integrals are calculated for extremely large quantum numbers using recurrence relations for the overlap integrals and auxiliary functions, (C) 2000 Elsevier Science B.V. All rights reserved.
dc.identifier.doi10.1016/S0166-1280(99)00499-6
dc.identifier.endpage253
dc.identifier.issn0166-1280
dc.identifier.scopus2-s2.0-0034714055
dc.identifier.scopusqualityN/A
dc.identifier.startpage245
dc.identifier.urihttps://doi.org/10.1016/S0166-1280(99)00499-6
dc.identifier.urihttps://hdl.handle.net/20.500.12428/25254
dc.identifier.volume528
dc.identifier.wosWOS:000089370600025
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bv
dc.relation.ispartofJournal of Molecular Structure-Theochem
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectauxiliary functions
dc.subjectHartree-Fock-Roothaan equations
dc.subjectoverlap integrals
dc.subjectelectron-repulsion integrals
dc.titleComputation of molecular integrals over Slater-type orbitals. V. Calculation of multicenter electron-repulsion integrals using auxiliary functions
dc.typeArticle

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