Convergence of Slater-Type Orbitals in Calculations of Basic Molecular Integrals

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dc.authoridAkdemir, Selda/0000-0002-5487-8703
dc.contributor.authorAkdemir, Selda
dc.date.accessioned2025-03-23T19:42:14Z
dc.date.available2025-03-23T19:42:14Z
dc.date.issued2018
dc.departmentSinop Üniversitesi
dc.description.abstractThe relationship between real Slater-type orbitals with the distinct scaling constants is examined analytically via the Fourier transform method. The convergence of the formula that we have derived in terms of infinite sums of Slater-type orbitals is analyzed numerically. Subsequently, the analytical expression is applied to basic molecular integrals. Numerical calculations performed to demonstrate the accuracy of the obtained formulas are compared with results in the literature. Numerical results are also presented in tables.
dc.identifier.doi10.1007/s40995-017-0177-1
dc.identifier.endpage1621
dc.identifier.issn1028-6276
dc.identifier.issn2364-1819
dc.identifier.issueA3
dc.identifier.scopus2-s2.0-85051104603
dc.identifier.scopusqualityQ1
dc.identifier.startpage1613
dc.identifier.urihttps://doi.org/10.1007/s40995-017-0177-1
dc.identifier.urihttps://hdl.handle.net/11486/6739
dc.identifier.volume42
dc.identifier.wosWOS:000440738200068
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorAkdemir, Selda
dc.language.isoen
dc.publisherSpringer International Publishing Ag
dc.relation.ispartofIranian Journal of Science and Technology Transaction A-Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectFourier transform method
dc.subjectSlater-type orbitals
dc.subjectOverlap integrals
dc.subjectTaylor expansions
dc.titleConvergence of Slater-Type Orbitals in Calculations of Basic Molecular Integrals
dc.typeArticle

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