Expansion formulae for two-center integer and noninteger n STO charge densities and their use in evaluation of multi-center integrals

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dc.contributor.authorGuseinov, Israfil Isa
dc.date.accessioned2025-01-27T20:58:17Z
dc.date.available2025-01-27T20:58:17Z
dc.date.issued2007
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractUsing complete orthonormal sets of Psi(alpha)-exponential type orbitals (Psi(alpha)-ETOs, alpha =1, 0, -1, -2, ...) introduced by the author, the series expansion formulae are derived for the two-center integer and noninteger n STO (ISTO and NISTO) charge densities in terms of integer n STOs at a third center. The expansion coefficients occurring in these relations are presented through the two-center overlap integrals between STOs with integer and noninteger principal quantum numbers. The general formulae obtained for the STO charge densities are utilized for the evaluation of two-center Coulomb and hybrid integrals of NISTOs appearing in the Hartee-Fock-Roothaan approximation. The final results are expressed in terms of both the overlap integrals and the one-center basic integrals over integer n STOs. It should be noted that the result for the multi-center multielectron integrals with two-center noninteger n STO charge densities presented in this paper were not appeared in our past publications.
dc.identifier.doi10.1007/s10910-006-9111-z
dc.identifier.endpage422
dc.identifier.issn0259-9791
dc.identifier.issn1572-8897
dc.identifier.issue3
dc.identifier.scopus2-s2.0-34548462118
dc.identifier.scopusqualityQ2
dc.identifier.startpage415
dc.identifier.urihttps://doi.org/10.1007/s10910-006-9111-z
dc.identifier.urihttps://hdl.handle.net/20.500.12428/26664
dc.identifier.volume42
dc.identifier.wosWOS:000249212900012
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.subjectnoninteger principal quantum numbers
dc.subjectcharge densities
dc.subjectmulti-center integrals
dc.titleExpansion formulae for two-center integer and noninteger n STO charge densities and their use in evaluation of multi-center integrals
dc.typeArticle

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