Use of Noninteger n-Slater Type Orbitals in Combined Hartree-Fock-Roothaan Theory for Calculation of Isoelectronic Series of Atoms Be to Ne

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dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorErtuerk, M.
dc.date.accessioned2025-01-27T20:52:37Z
dc.date.available2025-01-27T20:52:37Z
dc.date.issued2009
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe ground state calculations in the combined Hartree-Fock-Roothaan approach are performed for the neutral and the first 20 cationic members of the isoelectronic series of atoms from Be to Ne using noninteger n-Slater type orbitals. For the total energies obtained, only a small deviation has been found. At the same time, the size of the present noninteger n-Slater type orbitals is smaller than that of the usual extended integer n-Slater functions in literature. All of the nonlinear parameters are fully optimized. The relationship between optimized parameters and atomic number Z is also investigated. For each atom, the total energies are given in tables. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 176-184, 2009
dc.description.sponsorshipTUBITAK [TBAG-2396 (103T172)]; Canakkale Onsekiz Mart University [2007/85]
dc.description.sponsorshipContract grant sponsor: TUBITAK. Contract grant number: TBAG-2396 (103T172). Contract grant sponsor: Research Fund of the Canakkale Onsekiz Mart University. Contract grant numbers: 2007/85.
dc.identifier.doi10.1002/qua.21760
dc.identifier.endpage184
dc.identifier.issn0020-7608
dc.identifier.issn1097-461X
dc.identifier.issue2
dc.identifier.scopus2-s2.0-58149216114
dc.identifier.scopusqualityQ2
dc.identifier.startpage176
dc.identifier.urihttps://doi.org/10.1002/qua.21760
dc.identifier.urihttps://hdl.handle.net/20.500.12428/25810
dc.identifier.volume109
dc.identifier.wosWOS:000261819900006
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley-Blackwell
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.subjectnoninteger n-Slater type orbitals
dc.subjectcombined Hartree-Fock-Roothaan equations
dc.subjectisoelectronic series
dc.subjectorbital exponent
dc.titleUse of Noninteger n-Slater Type Orbitals in Combined Hartree-Fock-Roothaan Theory for Calculation of Isoelectronic Series of Atoms Be to Ne
dc.typeArticle

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