Publication:
Computation of Overlap Integrals Over STOs With Mathematica

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dc.authorscopusid57193706254
dc.authorscopusid36859206100
dc.contributor.authorAytaç Yükçü, S.A.
dc.contributor.authorYükçü, N.
dc.date.accessioned2020-06-21T13:26:55Z
dc.date.available2020-06-21T13:26:55Z
dc.date.issued2017
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Aytaç Yükçü] Sılay Aytaç, Department of Physics, Ondokuz Mayis Üniversitesi, Samsun, Turkey; [Yükçü] Niyazi, Department of Energy Systems Engineering, Adiyaman Üniversitesi, Adiyaman, Adiyaman, Turkeyen_US
dc.description.abstractOverlap integrals which encountered in molecular structure calculations are the most basic of molecular integrals. Also, other molecular integrals can be expressed in terms of these integrals. Overlap integrals can be calculated by using Slater Type Orbitals (STOs). In this work, we develop algorithms for two-center overlap integrals which are calculated over the STOs in ellipsoidal coordinates and some auxiliary functions by S. M. Mekelleche's group. During the computation of this paper, Mathematica programming language has been used to produce algorithms. Numerical results for some quantum numbers are presented in the tables. Finally, our numerical results and others are compared, then some details of evaluation method are discussed. © 2017 Author(s).en_US
dc.identifier.doi10.1063/1.4976369
dc.identifier.isbn9780735446496
dc.identifier.isbn9780735452794
dc.identifier.isbn9780735451889
dc.identifier.isbn9780735450301
dc.identifier.isbn9780735441088
dc.identifier.isbn9780735403598
dc.identifier.isbn9780735444577
dc.identifier.isbn9780735443594
dc.identifier.isbn9780735448001
dc.identifier.isbn9780735416437
dc.identifier.issn1551-7616
dc.identifier.scopus2-s2.0-85015979300
dc.identifier.scopusqualityQ4
dc.identifier.urihttps://doi.org/10.1063/1.4976369
dc.identifier.volume1815en_US
dc.identifier.wosWOS:000435205100025
dc.language.isoenen_US
dc.publisherAmerican Institute of Physics Inc. subs@aip.orgen_US
dc.relation.ispartofAIP Conference Proceedingsen_US
dc.relation.ispartofseriesAIP Conference Proceedings
dc.relation.journalProceedings of the Turkish Physical Society 32Nd International Physics Congress (Tps32)en_US
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAuxiliary Functionsen_US
dc.subjectMathematicaen_US
dc.subjectOverlap Integralsen_US
dc.subjectSlater Type Orbitalsen_US
dc.titleComputation of Overlap Integrals Over STOs With Mathematicaen_US
dc.typeConference Objecten_US
dspace.entity.typePublication

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