Calculation of negative ions of B, C, N, O and F using noninteger n Slater type orbitals

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dc.authoridSahin, Ercan/0000-0002-4588-1257
dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorErtuerk, M.
dc.contributor.authorSahin, E.
dc.contributor.authorAksu, H.
dc.contributor.authorBagci, A.
dc.date.accessioned2025-01-27T20:52:39Z
dc.date.available2025-01-27T20:52:39Z
dc.date.issued2008
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractCombined Hartree-Fock-Roothaan calculations have been performed using noninteger n Slater type orbitals for the ground states of the lowest electron configurations 1s(2)2s(2)2p(n) (2 <= n <= 6) for negative ions of B, C, N, O and F. These results are compared with the corresponding results obtained from the use of integer n Slater type orbitals. All of the nonlinear parameters are fully optimized. The results of calculation of coupling-projection coefficients, orbital and total energies and virial ratios are presented. It is shown that the noninteger n Slater type orbitals, in general, improve the orbital energies.
dc.description.sponsorshipTUBITAK [TBAG-2396 (103T 172)]; Research Fund of the Canakkale Onsekiz Mart University [2007/85]; TUBITAK-BIDEB
dc.description.sponsorshipThis work was financially supported by the TUBITAK project No. TBAG-2396 (103T 172) and Research Fund of the Canakkale Onsekiz Mart University, project numbers: 2007/85. One of the authors (E. Sahin) thanks TUBITAK-BIDEB for financial support for his Ph. D. education.
dc.identifier.doi10.1002/jccs.200800045
dc.identifier.endpage306
dc.identifier.issn0009-4536
dc.identifier.issue2
dc.identifier.scopus2-s2.0-44149113980
dc.identifier.scopusqualityQ2
dc.identifier.startpage303
dc.identifier.urihttps://doi.org/10.1002/jccs.200800045
dc.identifier.urihttps://hdl.handle.net/20.500.12428/25820
dc.identifier.volume55
dc.identifier.wosWOS:000258937300009
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherChinese Chemical Soc
dc.relation.ispartofJournal of The Chinese Chemical Society
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectopen shell theory
dc.subjectnoninteger n Slater type orbitals
dc.subjectatomic negative ions
dc.subjectcoupling-projection coefficients
dc.titleCalculation of negative ions of B, C, N, O and F using noninteger n Slater type orbitals
dc.typeArticle

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