Evaluation of two-center Coulomb and hybrid integrals over complete orthonormal sets of ?? - ETO using auxiliary functions

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dc.authoridSahin, Ercan/0000-0002-4588-1257
dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorSahin, Ercan
dc.date.accessioned2025-01-27T20:58:19Z
dc.date.available2025-01-27T20:58:19Z
dc.date.issued2011
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractBy the use of ellipsoidal coordinates, the two-center Coulomb and hybrid integrals over complete orthonormal sets of Psi(alpha)- type orbitals arising in ab initio calculations of molecules are evaluated, where alpha - 1, 0, -1, -2,...,. These integrals are expressed through the auxiliary functions Q(ns)(q) and G-(ns)(q). The comparison is made with some values of integrals for Slater type orbitals the computation results of which are in good agreement with those obtained in the literature. The relationships obtained are valid for the arbitrary quantum numbers, screening constants and location of orbitals. Closed form expressions for two-center Coulomb and hybrid integrals for 1s and 2s orbitals with alpha = 1 are also presented. As an example of application, the Hartree-Fock-Roothaan calculations for the ground state of H-2 molecule are carried out with alpha = 1 and alpha = 0.
dc.description.sponsorshipTUBITAK-BIDEB
dc.description.sponsorshipOne of us, ES, thanks TUBITAK-BIDEB for financial support for his PhD education.
dc.identifier.doi10.1007/s00894-010-0777-6
dc.identifier.endpage856
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue4
dc.identifier.pmid20577890
dc.identifier.scopus2-s2.0-79958081155
dc.identifier.scopusqualityQ2
dc.identifier.startpage851
dc.identifier.urihttps://doi.org/10.1007/s00894-010-0777-6
dc.identifier.urihttps://hdl.handle.net/20.500.12428/26672
dc.identifier.volume17
dc.identifier.wosWOS:000289531300022
dc.identifier.wosqualityQ2
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.subjectAuxiliary functions
dc.subjectCoulomb integrals
dc.subjectPsi(alpha) - exponential type orbitals
dc.subjectHybrid integrals
dc.titleEvaluation of two-center Coulomb and hybrid integrals over complete orthonormal sets of ?? - ETO using auxiliary functions
dc.typeArticle

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