Use of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination

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dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorMamedov, B. A.
dc.contributor.authorAndic, Z.
dc.contributor.authorCicek, S.
dc.date.accessioned2025-01-27T20:54:23Z
dc.date.available2025-01-27T20:54:23Z
dc.date.issued2009
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractIn this work, the applicability of the unsymmetrical one-range addition theorems obtained from the use of complete orthonormal sets of I(alpha)-exponential type orbitals (I(alpha)-ETOs, where alpha = 1, 0, - 1, - 2, ...) to the study of electronic structure of molecules is demonstrated using minimal basis sets of Slater type orbitals (STOs). As an example of application of unsymmetrical one-range addition expansion method to evaluate the multicenter electronic integrals, the calculation has been performed for the ground state of BH (3) molecule. The results of computer calculations for the orbital and total energies, and linear combination coefficients of symmetrized molecular orbitals are presented.
dc.identifier.doi10.1007/s10910-008-9352-0
dc.identifier.endpage708
dc.identifier.issn0259-9791
dc.identifier.issue3
dc.identifier.scopus2-s2.0-62949123740
dc.identifier.scopusqualityQ2
dc.identifier.startpage702
dc.identifier.urihttps://doi.org/10.1007/s10910-008-9352-0
dc.identifier.urihttps://hdl.handle.net/20.500.12428/26062
dc.identifier.volume45
dc.identifier.wosWOS:000264485200005
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.subjectSlater type orbitals
dc.subjectHartree-Fock-Roothaan equations
dc.subjectMulticenter integrals
dc.subjectOne-range addition theorems
dc.titleUse of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination
dc.typeArticle

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