Computation of Two-Center Coulomb Integrals Over Slater-Type Orbitals Using Elliptical Coordinates

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dc.contributor.authorÖzmen, Ayhan
dc.contributor.authorKarakaş, Aslı
dc.contributor.authorAtav, Ülfet
dc.contributor.authorYakar, Yusuf
dc.date.accessioned2020-03-26T16:45:32Z
dc.date.available2020-03-26T16:45:32Z
dc.date.issued2003
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractA general analytic formula is obtained for the two-center Coulomb integrals over Slater-type orbitals in elliptical coordinates. Finite series expansions are used in the evaluation of the radial part of the integrals. The analytic formula is expressed in terms of a product of the well-known auxiliary functions A,(p) and B,(p) and incomplete gamma functions. Recursive relations for the computer evaluation of these functions are given as well. The recursive relations are stable and our computer results are in good agreement with the benchmark values given in the literature.en_US
dc.identifier.citationÖzmen, A., Karakaş, A., Atav, Ü., Yakar, Y., (2003). Computation of Two-Center Coulomb Integrals Over Slater-Type Orbitals Using Elliptical Coordinates. International Journal of Quantum Chemistry, 91(1), 13-19. Doi: 10.1002/qua.10339
dc.identifier.doi10.1002/qua.10339en_US
dc.identifier.endpage19en_US
dc.identifier.issn0020-7608en_US
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage13en_US
dc.identifier.urihttps://dx.doi.org/10.1002/qua.10339
dc.identifier.urihttps://hdl.handle.net/20.500.12395/18403
dc.identifier.volume91en_US
dc.identifier.wosWOS:000179696200003en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorÖzmen, Ayhan
dc.institutionauthorKarakaş, Aslı
dc.institutionauthorAtav, Ülfet
dc.institutionauthorYakar, Yusuf
dc.language.isoenen_US
dc.publisherJohn Wiley & Sons Incen_US
dc.relation.ispartofInternational Journal of Quantum Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectCoulomb İntegralsen_US
dc.subjectTwo-Center Molecular İntegralsen_US
dc.subjectSTO'sen_US
dc.subjectElliptical Coordinatesen_US
dc.titleComputation of Two-Center Coulomb Integrals Over Slater-Type Orbitals Using Elliptical Coordinatesen_US
dc.typeArticleen_US

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