An improvement on ?(?*)-exponential type orbitals for atoms in standard convention

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dc.authoridSahin, Ercan/0000-0002-4588-1257
dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorSahin, E.
dc.contributor.authorErturk, M.
dc.date.accessioned2025-01-27T20:29:25Z
dc.date.available2025-01-27T20:29:25Z
dc.date.issued2014
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe complete orthonormal sets of psi((alpha)*())-exponential type orbitals (psi((alpha)*())-ETOs) in LCAO approximation are investigated for the determination of the optimal values of integer (- < 2) and non-integer * (- < * < 3) by minimising the total energies in atomic calculations. The Hartree-Fock-Roothaan calculations with the use of different values of indices and * are performed within the framework of the minimal basis sets approximation for the ground states of neutral atoms. It is found for non-integer values of * that the efficiency of psi((alpha)*())-ETOs in total energy calculations, electron density, and its derivative and cusp ratio at the nuclei is much better than the other integer values of . It should be noted that the Coulomb-Sturmian and Lambda ETOs are special classes of (())-ETOs for = 1 and = 0, respectively. The performance of psi((alpha)*())-ETOs in atomic energy calculations is also compared to those obtained by using other ETOs such as Slater and B functions. The optimal non-integer values of * are also determined for each atom examined in this work. It is shown that the notably improvement in the efficiency of psi((alpha)*())-ETOs can be obtained by the use of non-integer * values.
dc.description.sponsorshipTUBITAK-BIDEB
dc.description.sponsorshipThe authors are grateful for the helpful comments from an anonymous referee. E. Sahin thanks TUBITAK-BIDEB for financial support for his Ph. D. education.
dc.identifier.doi10.1080/00268976.2013.795665
dc.identifier.endpage40
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.issue1
dc.identifier.scopus2-s2.0-84890799196
dc.identifier.scopusqualityQ2
dc.identifier.startpage35
dc.identifier.urihttps://doi.org/10.1080/00268976.2013.795665
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22940
dc.identifier.volume112
dc.identifier.wosWOS:000328471400004
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofMolecular Physics
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectexponential type orbital
dc.subjectelectron density
dc.subjectelectronic structure calculation
dc.titleAn improvement on ?(?*)-exponential type orbitals for atoms in standard convention
dc.typeArticle

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