Spherically Symmetrical Properties of 2-Center Overlap Integrals Over Arbitrary Atomic Orbitals and Translation Coefficients for Slater-Type Orbitals

Basit Öğe Kaydı
dc.contributor.authorGuseinov, I. I.
dc.date.accessioned2020-03-26T16:24:34Z
dc.date.available2020-03-26T16:24:34Z
dc.date.issued1995
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractThe orthogonality relations are derived for the rotation coefficients of two-center overlap integrals over arbitrary atomic orbitals (AAOs) and expansion coefficients for translation of Slater-type orbitals (STOs). Using these formulas, a very interesting theorem regarding the angular dependence is established. If we add the products of all the overlap integrals or all the translation coefficients with the same n and l values, but different m values, the result is independent of orientation. The final results are of a simple structure and are, therefore, especially useful for machine computations of multielectron multicenter molecular integrals by expanding one- and two-center electron charge density over STOs in terms of STOs about a new center.en_US
dc.identifier.citationGuseinov, I. I., (1995). Spherically Symmetrical Properties of 2-Center Overlap Integrals Over Arbitrary Atomic Orbitals and Translation Coefficients for Slater-Type Orbitals. Journal of Molecular Structure-Theochem, 343, 173-176.
dc.identifier.endpage176en_US
dc.identifier.issn0166-1280en_US
dc.identifier.startpage173en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12395/16301
dc.identifier.volume343en_US
dc.identifier.wosWOS:A1995TE59800020en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherELSEVIER SCIENCE BVen_US
dc.relation.ispartofJournal of Molecular Structure-Theochemen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.titleSpherically Symmetrical Properties of 2-Center Overlap Integrals Over Arbitrary Atomic Orbitals and Translation Coefficients for Slater-Type Orbitalsen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu