On the calculation of arbitrary multielectron molecular integrals over slater-type orbitals using recurrence relations for overlap integrals. II. Two-center expansion method

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dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorMamedov, BA
dc.date.accessioned2025-01-27T20:11:41Z
dc.date.available2025-01-27T20:11:41Z
dc.date.issued2001
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractUsing expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors [I. I. Guseinov, J Mol Struct (Theochem) 1997, 417, 117] the multicenter molecular integrals with an arbitrary multielectron operator are expressed in terms of the overlap integrals with the same screening parameters of STOs and the basic multielectron two-center Coulomb or hybrid integrals with the same operator. In the special case of two- electron electron-repulsion operator appearing in the Hartree-Fock-Roothaan (HFR) equations for molecules the new auxiliary functions are introduced by means of which basic two-center Coulomb and hybrid Integrals are expressed. Using recurrence relations for auxiliary functions the multicenter electron-repulsion integrals are calculated for extremely large quantum numbers. (C) 2001 John Wiley & Sons, Inc.
dc.identifier.doi10.1002/1097-461X(2001)81:2<117
dc.identifier.endpage125
dc.identifier.issn0020-7608
dc.identifier.issn1097-461X
dc.identifier.issue2
dc.identifier.scopus2-s2.0-0035148246
dc.identifier.scopusqualityQ2
dc.identifier.startpage117
dc.identifier.urihttps://doi.org/10.1002/1097-461X(2001)81:2<117
dc.identifier.urihttps://hdl.handle.net/20.500.12428/20668
dc.identifier.volume81
dc.identifier.wosWOS:000165901100001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-Blackwell
dc.relation.ispartofInternational Journal of Quantum Chemistry
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectauxiliary functions
dc.subjectmultielectron molecular integrals
dc.subjectHartree-Fock-Roothaan equations
dc.subjectoverlap integrals
dc.subjectelectron-repulsion integrals
dc.titleOn the calculation of arbitrary multielectron molecular integrals over slater-type orbitals using recurrence relations for overlap integrals. II. Two-center expansion method
dc.typeArticle

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