Application of combined hartree-fock-roothaan theory to isoelectronic series of atoms using noninteger n-generalized exponential type orbitals

Basit Öğe Kaydı
dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorErtürk, M.
dc.date.accessioned2025-01-27T19:02:35Z
dc.date.available2025-01-27T19:02:35Z
dc.date.issued2009
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractWe investigate the efficiency of noninteger n-generalized exponential type orbitais in energy calculations of isoelectronic series of atoms from Be to Ne and K [Ar]4s03d1 (2D) and Cr+ [Ar]4s03d5 (6S) using combined Hartree-Fock-Roothaan theory. The results of calculations are compared with the values obtained in literature. AU of the nonlinear parameters are fully optimized. It is shown that the use of noninteger n-generalized exponential type orbitais 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.scopus2-s2.0-67249094961
dc.identifier.scopusqualityQ1
dc.identifier.startpage603
dc.identifier.urihttps://hdl.handle.net/20.500.12428/13577
dc.identifier.volume61
dc.indekslendigikaynakScopus
dc.language.isoen
dc.relation.ispartofMatch
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_Scopus_20250125
dc.titleApplication of combined hartree-fock-roothaan theory to isoelectronic series of atoms using noninteger n-generalized exponential type orbitals
dc.typeArticle

Dosyalar

Koleksiyon

Scopus İndeksli Yayınlar Koleksiyonu