Combined open shell Hartree-Fock theory of atomic-molecular and nuclear systems

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dc.contributor.authorGuseinov, Israfil Isa
dc.date.accessioned2025-01-27T20:22:31Z
dc.date.available2025-01-27T20:22:31Z
dc.date.issued2007
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractIn this study, the combined Hartree-Fock (HF) and Hartree-Fock-Roothaan equations are derived for multideterminantal single configuration states with any number of open shells of atoms, molecules and nuclei. It is shown that the postulated orbital-dependent energy and Fock operators are invariant to the unitary transformation of orbitals. This new methodology is based entirely on the spin-restricted HF theory. As an application of combined open shell theory of atomic-molecular and nuclear systems presented in this paper, we have solved Hartree-Fock-Roothaan equations for the ground state of electronic configuration C(1s(2)2s(2)2p(2)) using Slater type orbitals as a basis.
dc.identifier.doi10.1007/s10910-006-9090-0
dc.identifier.endpage189
dc.identifier.issn0259-9791
dc.identifier.issn1572-8897
dc.identifier.issue2
dc.identifier.scopus2-s2.0-34547239366
dc.identifier.scopusqualityQ2
dc.identifier.startpage177
dc.identifier.urihttps://doi.org/10.1007/s10910-006-9090-0
dc.identifier.urihttps://hdl.handle.net/20.500.12428/21928
dc.identifier.volume42
dc.identifier.wosWOS:000247990900006
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Mathematical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectHartree-Fock theory
dc.subjectopen-shell systems
dc.subjectmultideterminantal states
dc.titleCombined open shell Hartree-Fock theory of atomic-molecular and nuclear systems
dc.typeArticle

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