Evaluation of One-Electron Basic Integrals of Irregular Solid Harmonics and Slater-Type Orbitals Using Fourier Transforms

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dc.authoridYUKCU, Niyazi/0000-0001-7169-7237
dc.authoridAkdemir, Selda/0000-0002-5487-8703
dc.contributor.authorAkdemir, Selda
dc.contributor.authorYukcu, Niyazi
dc.contributor.authorOztekin, Emin
dc.date.accessioned2025-03-23T19:42:11Z
dc.date.available2025-03-23T19:42:11Z
dc.date.issued2016
dc.departmentSinop Üniversitesi
dc.description.abstractIn this paper, for one-and two-center one-electron integrals between irregular solid harmonics (ISHs) and Slater-type orbitals (STOs) with same screening parameters distinct analytical formulas are obtained. First, an expression is derived in terms of ISHs and STOs using a Fourier transform method and Taylor expansion. The second expression is written by taking the two-center overlap integrals over STOs with the different screening parameters to a limit. Numerical calculations of these two formulae have been performed for chosen quantum numbers. Finally, the two-center basic nuclear attraction integrals have been calculated as a special case of these integrals between ISHs and STOs. Results obtained have been compared with the literature. This comparison shows a perfect match.
dc.identifier.doi10.1016/bs.aiq.2015.06.003
dc.identifier.endpage195
dc.identifier.isbn978-0-12-803061-5
dc.identifier.isbn978-0-12-803060-8
dc.identifier.issn0065-3276
dc.identifier.scopus2-s2.0-84938153959
dc.identifier.scopusqualityQ4
dc.identifier.startpage183
dc.identifier.urihttps://doi.org/10.1016/bs.aiq.2015.06.003
dc.identifier.urihttps://hdl.handle.net/11486/6724
dc.identifier.volume73
dc.identifier.wosWOS:000375652300011
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Academic Press Inc
dc.relation.ispartofElectron Correlation in Molecules - Ab Initio Beyond Gaussian Quantum Chemistry
dc.relation.publicationcategoryDiğer
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectNuclear-Attraction Integrals
dc.subjectRelativistic Hydrogen-Atom
dc.subjectComputer-Generated Formulas
dc.subjectMolecular Integrals
dc.subjectOverlap Integrals
dc.subjectSpherical-Harmonics
dc.subjectCoulomb Integrals
dc.subject2-Center Integrals
dc.subjectUnified Treatment
dc.subjectMulticenter Integrals
dc.titleEvaluation of One-Electron Basic Integrals of Irregular Solid Harmonics and Slater-Type Orbitals Using Fourier Transforms
dc.typeReview

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