Properties of One- and Two-Center Coulomb Integrals over Slater Type Orbitals

Basit Öğe Kaydı
dc.contributor.authorAkdemir, Selda
dc.date.accessioned2025-03-23T19:09:52Z
dc.date.available2025-03-23T19:09:52Z
dc.date.issued2022
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, two-electron one- and two-center Coulomb integrals with the same and different screening parameters are investigated numerically in the real Slater type orbital (STO) basis using Fourier transform method. In momentum space firstly, for atomic, i.e. one-center, Coulomb integrals are calculated, and analytical expressions are obtained in terms of binomial coefficients. Then, the solutions of the two-center Coulomb integrals are made with the modified Bessel function of second kind and the results are expressed in terms of binomial and Gaunt coefficients, irregular solid harmonics, and finite sum of STOs. A computer program is written in the MATHEMATICA language to determine the accuracy of the analytical expressions that are highly suitable for programming. The numerical results obtained from the program are given in the tables, and it is shown that the results agree with the literature.
dc.identifier.doi10.29233/sdufeffd.1165376
dc.identifier.endpage452
dc.identifier.issn1306-7575
dc.identifier.issue2
dc.identifier.startpage438
dc.identifier.trdizinid1142525
dc.identifier.urihttps://doi.org/10.29233/sdufeffd.1165376
dc.identifier.urihttps://search.trdizin.gov.tr/tr/yayin/detay/1142525
dc.identifier.urihttps://hdl.handle.net/11486/3466
dc.identifier.volume17
dc.indekslendigikaynakTR-Dizin
dc.institutionauthorAkdemir, Selda
dc.language.isoen
dc.relation.ispartofSüleyman Demirel Üniversitesi Fen Edebiyat Fakültesi Fen Dergisi
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_TR_20250323
dc.subjectFizik
dc.subjectAtomik ve Moleküler Kimya
dc.subjectFizik
dc.subjectMatematik
dc.titleProperties of One- and Two-Center Coulomb Integrals over Slater Type Orbitals
dc.typeArticle

Dosyalar

Koleksiyon

TR-Dizin İndeksli Yayınlar Koleksiyonu