Accurate and Fast Evaluation of Three-Center Nuclear Attraction Integrals of Coulomb-Yukawa Like Correlated Interaction Potentials and Slater Type Orbitals

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dc.authoridSeckin Gorgun, Nursen/0000-0001-9235-871X
dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorGorgun, Nursen Seckin
dc.date.accessioned2025-01-27T20:27:32Z
dc.date.available2025-01-27T20:27:32Z
dc.date.issued2013
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractWith the use of one-range addition theorems of Slater type orbitals (STOs) introduced by one of the authors, three-center nuclear attraction integrals containing Coulomb-Yukawa like correlated interaction potentials (C-CIPs and Y-CIPs) appearing in the Hartree-Fock-Roothaan (HFR) equations for molecules are evaluated. These integrals are expressed through the overlap integrals which depend on the frictional quantum number alpha, where -infinity < alpha <= 2. The convergence of the series is tested by calculating three-center nuclear attraction integrals of C-ClPs, Y-CIPs, and STOs for the arbitrary values of potential parameters and locations of orbitals. For rapid calculations of these integrals, we use the partial summations of some indices corresponding to progressively increasing upper limits appearing in the series expansion relations. Additionally, the binomial coefficients arising in the series are stored in the memory of the computer using their recurrence relation. The fast and accurate computation approach suggested in this work is demonstrated.
dc.description.sponsorshipTrakya University Scientific Research Project Unit [TUBAP 2012/116]
dc.description.sponsorshipOne of the authors (Nursen Seckin Gorgun) offers thanks to Trakya University Scientific Research Project Unit (TUBAP 2012/116) for its financial support.
dc.identifier.doi10.1246/bcsj.20120243
dc.identifier.endpage36
dc.identifier.issn0009-2673
dc.identifier.issn1348-0634
dc.identifier.issue1
dc.identifier.scopus2-s2.0-84872516861
dc.identifier.scopusqualityQ2
dc.identifier.startpage31
dc.identifier.urihttps://doi.org/10.1246/bcsj.20120243
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22714
dc.identifier.volume86
dc.identifier.wosWOS:000315978000005
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherChemical Soc Japan
dc.relation.ispartofBulletin of The Chemical Society of Japan
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectElectron-Repulsion Integrals
dc.subjectComplete Orthonormal Sets
dc.subjectMultielectron Molecular Integrals
dc.subjectMulticenter Integrals
dc.subjectQuantum-Mechanics
dc.subjectAddition Theorems
dc.subjectOverlap Integrals
dc.subjectDisplaced Center
dc.subjectExpansion
dc.subjectTranslation
dc.titleAccurate and Fast Evaluation of Three-Center Nuclear Attraction Integrals of Coulomb-Yukawa Like Correlated Interaction Potentials and Slater Type Orbitals
dc.typeArticle

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