Addition theorems for Slater-type orbitals and their application to multicenter multielectron integrals of central and noncentral interaction potentials

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dc.contributor.authorGuseinov, Israfil Isa
dc.date.accessioned2025-01-27T20:34:42Z
dc.date.available2025-01-27T20:34:42Z
dc.date.issued2003
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractBy the use of complete orthonormal sets of psi(alpha)-ETOs ( alpha= 1, 0, -1, -2,...) introduced by the author, new addition theorems are derived for STOs and arbitrary central and noncentral interaction potentials (CIPs and NCIPs). The expansion coefficients in these addition theorems are expressed through the Gaunt and Gegenbauer coefficients. Using the addition theorems obtained for STOs and potentials, general formulae in terms of three-center overlap integrals are established for the multicenter t-electron integrals of CIPs and NCIPs that arise in the solution of the N-electron atomic and molecular problem ( 2less than or equal totless than or equal toN) when a Hylleraas approximation in Hartree-Fock-Roothaan theory is employed. With the help of expansion formulae for translation of STOs, the three-center overlap integrals are expressed through the two-center overlap integrals. The formulae obtained are valid for arbitrary quantum numbers, screening constants and location of orbitals.
dc.identifier.doi10.1007/s00894-003-0134-0
dc.identifier.endpage194
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue3
dc.identifier.pmid12750966
dc.identifier.scopus2-s2.0-0141907193
dc.identifier.scopusqualityQ2
dc.identifier.startpage190
dc.identifier.urihttps://doi.org/10.1007/s00894-003-0134-0
dc.identifier.urihttps://hdl.handle.net/20.500.12428/23431
dc.identifier.volume9
dc.identifier.wosWOS:000184059700008
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Molecular Modeling
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectaddition theorems
dc.subjecttwo- and three-center overlap integrals
dc.subjectcentral and noncentral potentials
dc.subjectmulticenter multielectron integrals
dc.titleAddition theorems for Slater-type orbitals and their application to multicenter multielectron integrals of central and noncentral interaction potentials
dc.typeArticle

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