On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. IV. Use of recurrence relations for basic two-center overlap and hybrid integrals

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dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorMamedov, BA
dc.date.accessioned2025-01-27T20:59:53Z
dc.date.available2025-01-27T20:59:53Z
dc.date.issued2002
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractUsing expansion formula for the translation of Slater-type orbitals (STOs) obtained with the help of Coulomb Sturmian exponential-type functions (ETFS) (Guseinov, Israfil Isa Int J Quantum Chem 2001, 81, 126) the multicenter electron-repulsion integrals are expressed in terms of the basic overlap integrals with the same screening parameters and the two-center basic hybrid integrals. For the calculation of basic hybrid integrals the recurrence relations are derived. These recurrence relations enable us to calculate some basic hybrid integrals by the use of which other basic integrals are calculated analytically from the formulas in terms of new auxiliary functions introduced recently by the authors. The recurrence relations obtained in this work for basic hybrid integrals are especially useful for the calculation of multicenter electron-repulsion integrals for large quantum numbers of STOs. (C) 2002 John Wiley Sons, Inc.
dc.identifier.doi10.1002/qua.10038.abs
dc.identifier.endpage455
dc.identifier.issn0020-7608
dc.identifier.issue5
dc.identifier.scopus2-s2.0-0037083177
dc.identifier.scopusqualityQ2
dc.identifier.startpage450
dc.identifier.urihttps://doi.org/10.1002/qua.10038.abs
dc.identifier.urihttps://hdl.handle.net/20.500.12428/26867
dc.identifier.volume86
dc.identifier.wosWOS:000173502400006
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherJohn Wiley & Sons Inc
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.subjectSlater-type orbitals
dc.subjectoverlap integrals
dc.subjecthybrid integrals
dc.subjectelectron-repulsion integrals
dc.titleOn the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. IV. Use of recurrence relations for basic two-center overlap and hybrid integrals
dc.typeArticle

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