Application of combined Hartree-Fock-Roothaan theory to molecules with arbitrary number of closed and open shells

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dc.contributor.authorGuseinov, Israfil Isa
dc.date.accessioned2025-01-27T20:48:09Z
dc.date.available2025-01-27T20:48:09Z
dc.date.issued2008
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractIn this study, the applicability of the combined Hartree-Fock-Roothaan (CHFR) theory of atomic-molecular and nuclear systems (Guseinov, J Math Chem 42:177, 2007) to the molecules is demonstrated using minimal basis set of Slater type orbitals (STO). As an example of application of CHFR theory, the calculations have been performed for the ground state of electronic configuration of methylene molecule CH(2) which has two open shells. The results of computer calculations for the orbital, kinetic and total energies, linear combination coefficients of symmetrized molecular orbitals and virial ratios are presented.
dc.identifier.doi10.1007/s10910-007-9332-9
dc.identifier.endpage609
dc.identifier.issn0259-9791
dc.identifier.issue2
dc.identifier.scopus2-s2.0-48349106631
dc.identifier.scopusqualityQ2
dc.identifier.startpage603
dc.identifier.urihttps://doi.org/10.1007/s10910-007-9332-9
dc.identifier.urihttps://hdl.handle.net/20.500.12428/25152
dc.identifier.volume44
dc.identifier.wosWOS:000257867400020
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.subjectelectronic configurations
dc.subjectopen shells
dc.subjectSlater type orbitals
dc.subjectcombined Hartree-Fock-Roothan theory
dc.titleApplication of combined Hartree-Fock-Roothaan theory to molecules with arbitrary number of closed and open shells
dc.typeArticle

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