Convergence of translation formulas for the computation of multicenter integrals over Slater orbitals

Basit Öğe Kaydı
dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorMamedov, BA
dc.date.accessioned2025-01-27T20:54:06Z
dc.date.available2025-01-27T20:54:06Z
dc.date.issued2001
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractMulticenter electron-repulsion integrals are calculated using auxiliary functions and two kinds of translation formulas for Slater-type orbitals (STOs) obtained from the expansion of STOs, in terms of exponential-type orbitals at a displaced center, that form complete orthonormal sets and are represented by linear combinations of STOs. The convergence of the series for real STOs is tested by calculating concrete cases. Accuracy of the results is quite high for quantum numbers, screening constants, and location of STOs. (C) 2001 Elsevier Science.
dc.identifier.doi10.1006/jcph.2001.6924
dc.identifier.endpage437
dc.identifier.issn0021-9991
dc.identifier.issn1090-2716
dc.identifier.issue1
dc.identifier.scopus2-s2.0-0035923843
dc.identifier.scopusqualityQ1
dc.identifier.startpage428
dc.identifier.urihttps://doi.org/10.1006/jcph.2001.6924
dc.identifier.urihttps://hdl.handle.net/20.500.12428/25975
dc.identifier.volume174
dc.identifier.wosWOS:000172588300018
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherAcademic Press Inc Elsevier Science
dc.relation.ispartofJournal of Computational Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectauxiliary functions
dc.subjectSlater-type orbitals
dc.subjectoverlap integrals
dc.titleConvergence of translation formulas for the computation of multicenter integrals over Slater orbitals
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu