Application of Combined Hartree-Fock-Roothaan Theory to Isoelectronic Series of Atoms Using Noninteger n-Generalized Exponential Type Orbitals

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dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorErturk, 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.abstractWe investigate the efficiency of noninteger n-generalized exponential type orbitals in energy calculations of isoelectronic series of atoms from Be to Ne and K [Ar]4s(0)3d(1) (2D) and Cr+ [Ar]4s(0) 3d(5) (6S) using combined Hartree-Fock-Roothaan theory. The results of calculations are compared with the values obtained in literature. All of the nonlinear parameters are fully optimized. It is shown that the use of noninteger n-generalized exponential type orbitals in atomic electronic structure calculations gives the superior agreement with numerical Hartree-Fock calculations. The minimum energy error, which is 0.00204432 Hartree, is observed for the neutral Be atom with respect to corresponding numerical Hartree-Fock result.
dc.identifier.endpage613
dc.identifier.issn0340-6253
dc.identifier.issue3
dc.identifier.startpage603
dc.identifier.urihttps://hdl.handle.net/20.500.12428/25812
dc.identifier.volume61
dc.identifier.wosWOS:000265624300004
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.language.isoen
dc.publisherUniv Kragujevac, Fac Science
dc.relation.ispartofMatch-Communications in Mathematical and in Computer Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectPrincipal Quantum Numbers
dc.subjectConsistent-Field Theory
dc.subjectSlater-Type Orbitals
dc.subjectOpen-Shell Atoms
dc.subjectBasis-Sets
dc.subjectWave-Functions
dc.subjectCommon Exponents
dc.subjectOperator Method
dc.subjectEfficiency
dc.subjectIncrease
dc.titleApplication of Combined Hartree-Fock-Roothaan Theory to Isoelectronic Series of Atoms Using Noninteger n-Generalized Exponential Type Orbitals
dc.typeArticle

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