On the accurate evaluation of overlap integrals over slater type orbitals using analytical and recurrence relations

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dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorMamedov, Bahtiyar A.
dc.date.accessioned2025-01-27T20:27:32Z
dc.date.available2025-01-27T20:27:32Z
dc.date.issued2007
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractIn this study, using the analytical and recurrence relations suggested by the authors in previous works, the new efficient and reliable program procedure for the overlap integrals over Slater type orbitals is presented. The proposed procedure guarantees a highly accurate evaluation of the overlap integrals with arbitrary values of quantum numbers, screening constants and internuclear distances. It is demonstrated that the computational accuracy of the proposed procedure is not only dependent on the efficiency of formulas, as has been discussed previously, but also on a number of other factors including the used program language package and solvent properties. The numerical results obtained, using the algorithm described in the present work, are in complete agreement with those obtained using the alternative evaluation procedure. We notice that the program works without any restrictions and in all ranges of integral parameters.
dc.identifier.doi10.1515/zna-2007-0901
dc.identifier.endpage470
dc.identifier.issn0932-0784
dc.identifier.issn1865-7109
dc.identifier.issue9
dc.identifier.scopus2-s2.0-39049107501
dc.identifier.scopusqualityQ2
dc.identifier.startpage467
dc.identifier.urihttps://doi.org/10.1515/zna-2007-0901
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22716
dc.identifier.volume62
dc.identifier.wosWOS:000250136700001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWalter De Gruyter Gmbh
dc.relation.ispartofZeitschrift Fur Naturforschung Section A-A Journal of Physical Sciences
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WoS_20250125
dc.subjectslater type orbitals
dc.subjectoverlap integrals
dc.subjectrecurrence relations
dc.subjectauxiliary functions
dc.titleOn the accurate evaluation of overlap integrals over slater type orbitals using analytical and recurrence relations
dc.typeArticle

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