Computation of molecular integrals over Slater-type orbitals. VII. Calculation of multielectron molecular integrals by single-center expansion method using different translation formulas

Basit Öğe Kaydı
dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorMamedov, BA
dc.contributor.authorRzaeva, AM
dc.date.accessioned2025-01-27T20:54:23Z
dc.date.available2025-01-27T20:54:23Z
dc.date.issued2001
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractHitherto known formulas for the translation of Slater-type orbitals (STOs) from one center to another encounter serious difficulties in practical applications. In contrast, those derived by the use of arbitrary complete orthonormal sets of exponential-type functions (ETFs) expansion formulas appear to be free of these difficulties. We have examined in this paper the applicability of translation formulas for STOs obtained from the two kinds of ETFs, namely, from the Lambda (A) and Coulomb Sturmian (CS) functions (Int. J. Quant. Chem. 81 (2001) 126) to the quantum-mechanical multicenter problems from the computational point of view and found it very useful. Test calculations on three-center nuclear attraction and four-center electron-repulsion integrals by single-center expansion method are reported. It is shown that these integrals in the case of Coulomb Sturmian ETFs exhibit a faster convergence rate. Therefore, it is recommended to use the expansion formulas for translation of STOs, obtained from the Coulomb Sturmian ETFs, in the calculation of multielectron multicenter molecular integrals. (C) 2001 Elsevier Science B.V. All rights reserved.
dc.identifier.doi10.1016/S0166-1280(01)00391-8
dc.identifier.endpage211
dc.identifier.issn0166-1280
dc.identifier.scopus2-s2.0-0035796534
dc.identifier.scopusqualityN/A
dc.identifier.startpage205
dc.identifier.urihttps://doi.org/10.1016/S0166-1280(01)00391-8
dc.identifier.urihttps://hdl.handle.net/20.500.12428/26061
dc.identifier.volume544
dc.identifier.wosWOS:000170092500018
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bv
dc.relation.ispartofJournal of Molecular Structure-Theochem
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectexponential-type functions
dc.subjectmultielectron molecular integrals
dc.subjectSlater-type orbitals
dc.subjectoverlap integrals
dc.titleComputation of molecular integrals over Slater-type orbitals. VII. Calculation of multielectron molecular integrals by single-center expansion method using different translation formulas
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu