Analytical evaluation of Coulomb potential generated by multielectron molecule at arbitrary positions in space using one-range addition theorems of Slater type orbitals

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dc.contributor.authorGuseinov, Israfil Isa
dc.date.accessioned2025-01-27T20:22:59Z
dc.date.available2025-01-27T20:22:59Z
dc.date.issued2011
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractBy the use of unsymmetrical one-range addition theorems for Slater type orbitals (STO) and Coulomb potential introduced by the author, the analytical formulae in terms of two-and three-center nuclear attraction integrals, and linear combination coefficients of molecular orbitals are derived for the potential produced by the charges of molecule. These formulae can be useful for the study of interaction between atomic-molecular systems containing any number of closed and open shells when the STO are used in the combined Hartree-Fock-Roothaan (HFR) theory suggested by the author. It should be noted that the symmetry of the potential obtained is the same as the symmetry of the molecule. As an example of application, the calculations have been performed for the potential produced by the ground state of BH3 molecule ((1a(1))(2)(2a(1))(2)(1e(x))(2)(1e(y))(2),(1)A(1)).
dc.identifier.doi10.1007/s00894-011-1027-2
dc.identifier.endpage3323
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue12
dc.identifier.pmid21409569
dc.identifier.scopus2-s2.0-84855671975
dc.identifier.scopusqualityQ2
dc.identifier.startpage3319
dc.identifier.urihttps://doi.org/10.1007/s00894-011-1027-2
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22088
dc.identifier.volume17
dc.identifier.wosWOS:000297548000027
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectElectron-molecule interaction potential
dc.subjectMulticenter nuclear attraction integrals
dc.subjectOne-range addition theorems
dc.subjectSlater type orbitals
dc.titleAnalytical evaluation of Coulomb potential generated by multielectron molecule at arbitrary positions in space using one-range addition theorems of Slater type orbitals
dc.typeArticle

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