Application of combined open shell Hartree-Fook-Roothaan theory to molecules using symmetrical one-range addition theorems of Slater type orbitals

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dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorMamedov, B. A.
dc.contributor.authorAndic, Z.
dc.date.accessioned2025-01-27T20:45:53Z
dc.date.available2025-01-27T20:45:53Z
dc.date.issued2010
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractWe study the efficiency of symmetrical one-range addition theorems for Slater type orbitals which are used in the calculation of multicenter integrals arising in the combined open shell Hartree-Fook-Roothaan equations for molecules. As an example of application, the calculations are performed for the ground state of electronic configuration of molecules NH3 and CH2 that have the closed and open shells, respectively. The results of computer calculations for the orbital and total energies (in a.u.), and linear combination coefficients for symmetrical molecular orbitals are presented.
dc.identifier.doi10.1007/s10910-009-9569-6
dc.identifier.endpage304
dc.identifier.issn0259-9791
dc.identifier.issn1572-8897
dc.identifier.issue1
dc.identifier.scopus2-s2.0-72949102239
dc.identifier.scopusqualityQ2
dc.identifier.startpage295
dc.identifier.urihttps://doi.org/10.1007/s10910-009-9569-6
dc.identifier.urihttps://hdl.handle.net/20.500.12428/24750
dc.identifier.volume47
dc.identifier.wosWOS:000273162000022
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Mathematical Chemistry
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectOpen shells
dc.subjectSlater type orbitals
dc.subjectUnsymmetrical and symmetrical one-range addition theorems
dc.subjectCombined Hartree-Fock-Roothaan theory
dc.titleApplication of combined open shell Hartree-Fook-Roothaan theory to molecules using symmetrical one-range addition theorems of Slater type orbitals
dc.typeArticle

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