Use of auxiliary functions Qnsq and G-nsq in evaluation of multicenter integrals over integer and noninteger n-Slater type orbitals arising in Hartree-Fock-Roothaan equations for molecules

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dc.contributor.authorGuseinov, Israfil Isa
dc.date.accessioned2025-01-27T20:27:33Z
dc.date.available2025-01-27T20:27:33Z
dc.date.issued2009
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractWith the help of expansion relations for the two-center Slater type orbitals (STOs) charge densities established by the author from the use of complete orthonormal sets of Psi(alpha)-exponential type orbitals (Psi(alpha)-ETOs), where alpha = 1, 0, -1, -2,..., a large number of series expansion formulas for the multicenter integrals of integer and noninteger n-STOs (ISTOs and NISTOs) occurring in Hartree-Fock-Roothaan (HFR) equations for molecules is derived through the auxiliary functions Q(ns)(q) and G(-ns)(q), and one-and two-center basic integrals of ISTOs. The analytical relations for basic integrals are presented. As an example of application, the calculations have been performed for the ground state of electronic configuration of CH4((1a(1))(2)(2a(1))(2)(1t(2x))(2)(1t(2y))(2)(1t(2z))(2), (1)A(1)) using combined HFR theory suggested by the author.
dc.identifier.doi10.1007/s10910-008-9431-2
dc.identifier.endpage980
dc.identifier.issn0259-9791
dc.identifier.issn1572-8897
dc.identifier.issue4
dc.identifier.scopus2-s2.0-63049123718
dc.identifier.scopusqualityQ2
dc.identifier.startpage974
dc.identifier.urihttps://doi.org/10.1007/s10910-008-9431-2
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22719
dc.identifier.volume45
dc.identifier.wosWOS:000264527700010
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.subjectSlater type orbitals
dc.subjectHartree-Fock-Roothaan equations
dc.subjectMulticenter integrals
dc.subjectAuxiliary functions
dc.subjectNoninteger principal quantum numbers
dc.titleUse of auxiliary functions Qnsq and G-nsq in evaluation of multicenter integrals over integer and noninteger n-Slater type orbitals arising in Hartree-Fock-Roothaan equations for molecules
dc.typeArticle

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