Use of combined Hartree-Fock-Roothaan theory in evaluation of lowest states of K[Ar]4s03d1 and Cr+[Ar]4s03d5 isoelectronic series over noninteger n-Slater type orbitals

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dc.authoridSahin, Ercan/0000-0002-4588-1257
dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorErturk, M.
dc.contributor.authorSahin, E.
dc.date.accessioned2025-01-27T20:52:37Z
dc.date.available2025-01-27T20:52:37Z
dc.date.issued2011
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractBy using noninteger n-Slater type orbitals in combined Hartree-Fock-Roothaan method, self-consistent field calculations of orbital and lowest states energies have been performed for the isoelectronic series of open shell systems K[Ar]4s(0)3d(1) (D-2) (Z = 19-30) and Cr+[Ar]4s(0)3d(5) (S-6) (Z = 24-30). The results of the calculations for the orbital and total energies obtained by using minimal basis-sets of noninteger n-Slater type orbitals are given in the tables. The results are compared with the extended-basis Hartree-Fock computations. The orbital and total energies are in good agreement with those presented in the literature. The results can be useful in the study of various properties of heavy atomic systems when the combined Hartree-Fock-Roothaan approach is employed.
dc.description.sponsorshipTUBITAK-BIDEB
dc.description.sponsorshipES thanks TUBITAK-BIDEB for financial support for his Ph.D. education.
dc.identifier.doi10.1007/s12043-011-0010-x
dc.identifier.endpage117
dc.identifier.issn0304-4289
dc.identifier.issue1
dc.identifier.scopus2-s2.0-79851491521
dc.identifier.scopusqualityQ2
dc.identifier.startpage109
dc.identifier.urihttps://doi.org/10.1007/s12043-011-0010-x
dc.identifier.urihttps://hdl.handle.net/20.500.12428/25811
dc.identifier.volume76
dc.identifier.wosWOS:000287621200007
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIndian Acad Sciences
dc.relation.ispartofPramana-Journal of Physics
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectHartree-Fock-Roothaan equations
dc.subjectnoninteger n-Slater type orbitals
dc.subjectopen shell theory
dc.subjectisoelectronic series
dc.titleUse of combined Hartree-Fock-Roothaan theory in evaluation of lowest states of K[Ar]4s03d1 and Cr+[Ar]4s03d5 isoelectronic series over noninteger n-Slater type orbitals
dc.typeArticle

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