Evaluation of potential of electric field produced by molecule using symmetrical one-range addition theorems for Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices

Basit Öğe Kaydı
dc.contributor.authorGuseinov, Israfil Isa
dc.date.accessioned2025-01-27T20:58:18Z
dc.date.available2025-01-27T20:58:18Z
dc.date.issued2011
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractUsing symmetrical one-range addition theorems the series expansion formulae in terms of multicenter charge density expansion coefficients for noninteger n Slater type orbitals (STO), parameters of Coulomb-Yukawa like correlated interaction potentials (CIP) of noninteger indices and linear combination coefficients of molecular orbitals are established for the potential of electrostatic field produced by the charges of molecule. The final results are useful for the study of interaction between atomic-molecular systems containing any number of closed and open shells when the Hartree-Fock-Roothaan (HFR) approximation and the explicitly correlated methods based upon the use of STO as basis functions and Coulomb-Yukawa like CIP are employed. As an example of application, the calculations have been performed for the Coulomb interaction potential produced by the ground state of CH(2) molecule (1a(1)(2)2a(1)(2)1b(1)(2)3a(1)(1)1b(1)(1),(3)B(1)).
dc.identifier.doi10.1007/s10910-010-9739-6
dc.identifier.endpage295
dc.identifier.issn0259-9791
dc.identifier.issue1
dc.identifier.scopus2-s2.0-78651422708
dc.identifier.scopusqualityQ2
dc.identifier.startpage290
dc.identifier.urihttps://doi.org/10.1007/s10910-010-9739-6
dc.identifier.urihttps://hdl.handle.net/20.500.12428/26669
dc.identifier.volume49
dc.identifier.wosWOS:000286356400014
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Mathematical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectCoulomb-Yukawa like interaction potentials
dc.subjectAddition theorems
dc.subjectHartree-Fock-Roothaan approximation
dc.subjectSlater type orbitals
dc.titleEvaluation of potential of electric field produced by molecule using symmetrical one-range addition theorems for Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu