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Computation of Molecular Integrals Over Slater-Type Orbitals. V. Calculation of Multicenter Electron-Repulsion Integrals Using Auxiliary Functions

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dc.authorscopusid7006814821
dc.authorscopusid22951053300
dc.contributor.authorGuseinov, I.I.
dc.contributor.authorMamedov, B.A.
dc.date.accessioned2020-06-21T15:49:47Z
dc.date.available2020-06-21T15:49:47Z
dc.date.issued2000
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Guseinov] Israfil I., Department of Physics, Çanakkale Onsekiz Mart Üniversitesi, Canakkale, Canakkale, Turkey; [Mamedov] Bahtiyar Akber, Department of Physics, Ondokuz Mayis Üniversitesi, Samsun, Turkeyen_US
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. Mol. 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.en_US
dc.identifier.doi10.1016/S0166-1280(99)00499-6
dc.identifier.endpage253en_US
dc.identifier.issn0166-1280
dc.identifier.scopus2-s2.0-0034714055
dc.identifier.startpage245en_US
dc.identifier.urihttps://doi.org/10.1016/S0166-1280(99)00499-6
dc.identifier.volume528en_US
dc.identifier.wosWOS:000089370600025
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structure: THEOCHEMen_US
dc.relation.journalJournal of Molecular Structure-Theochemen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAuxiliary Functionsen_US
dc.subjectElectron-Repulsion Integralsen_US
dc.subjectHartree-Fock-Roothaan Equationsen_US
dc.subjectOverlap Integralsen_US
dc.titleComputation of Molecular Integrals Over Slater-Type Orbitals. V. Calculation of Multicenter Electron-Repulsion Integrals Using Auxiliary Functionsen_US
dc.typeArticleen_US
dspace.entity.typePublication

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