On the fast evaluation of three-center nuclear attraction integrals using one-range addition theorems for Slater functions

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dc.contributor.authorGorgun, Nursen Seckin
dc.date.accessioned2024-06-12T11:19:27Z
dc.date.available2024-06-12T11:19:27Z
dc.date.issued2013
dc.departmentTrakya Üniversitesien_US
dc.description.abstractUsing one-range addition theorems, the three-center nuclear attraction integrals are expressed through the overlap integrals containing chi- and chi(alpha)-Slater-type orbitals (chi-STOs and chi(alpha)-STOs), where -infinity < alpha <= 2 and chi(alpha)(nlm) (zeta, (r) over right arrow) = 1/(2 zeta r)(alpha)chi(nlm) (zeta, (r) over right arrow). For the fast calculation, the partial summation is utilized for some indices of series expansion relations which correspond to progressively increasing upper limits. The binomial coefficients are stored in the memory of the computer. The convergence and accuracy of series are tested by calculating concrete cases. The best values are obtained for alpha = 0.en_US
dc.description.sponsorshipTrakya University Scientific Research Project Unit [TUBAP 2012/116]en_US
dc.description.sponsorshipI thank Israfil I Guseinov for useful discussions. I also acknowledge support from the Trakya University Scientific Research Project Unit (TUBAP 2012/116).en_US
dc.identifier.doi10.1088/0031-8949/87/06/065301
dc.identifier.issn0031-8949
dc.identifier.issn1402-4896
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-84878527242en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1088/0031-8949/87/06/065301
dc.identifier.urihttps://hdl.handle.net/20.500.14551/25189
dc.identifier.volume87en_US
dc.identifier.wosWOS:000319816800009en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherIop Publishing Ltden_US
dc.relation.ispartofPhysica Scriptaen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMultielectron Molecular Integralsen_US
dc.subjectQuantum Similarity Integralsen_US
dc.subjectOne-Electron Integralsen_US
dc.subjectOverlap Integralsen_US
dc.subjectAtomic Orbitalsen_US
dc.subjectNumerical Evaluationen_US
dc.subjectAuxiliary Functionsen_US
dc.subjectCoulomb Integralsen_US
dc.subject2-Centeren_US
dc.subjectConvergenceen_US
dc.titleOn the fast evaluation of three-center nuclear attraction integrals using one-range addition theorems for Slater functionsen_US
dc.typeArticleen_US

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