Evaluation of multicenter one-electron integrals of noninteger u screened Coulomb type potentials and their derivatives over noninteger n Slater orbitals

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dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorMamedov, BA
dc.date.accessioned2025-01-27T21:03:56Z
dc.date.available2025-01-27T21:03:56Z
dc.date.issued2004
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractMulticenter integrals over noninteger n Slater type orbitals with integer and noninteger, values of indices u of screened Coulomb type potentials, f(u)(eta, r) = r(u-1) e(-etar), and their first and second derivatives with respect to Cartesian coordinates of the nuclei of a molecule are described. Using complete orthonormal sets of Psi(alpha) exponential type orbitals and rotation transformation of two-center overlap integrals, these integrals are expressed through the noncentral potential functions depending on the molecular auxiliary functions A(k) and B-k. The series expansion formulas derived for molecular integrals of screened Coulomb potentials and their derivatives are especially useful for the computation of multicenter electronic attraction, electric field, and electric field gradient integrals. The convergence of series is tested for arbitrary values of parameters of potentials and orbitals. (C) 2004 American Institute of Physics.
dc.identifier.doi10.1063/1.1766011
dc.identifier.endpage1654
dc.identifier.issn0021-9606
dc.identifier.issue4
dc.identifier.pmid15260714
dc.identifier.scopus2-s2.0-3442881593
dc.identifier.scopusqualityQ1
dc.identifier.startpage1649
dc.identifier.urihttps://doi.org/10.1063/1.1766011
dc.identifier.urihttps://hdl.handle.net/20.500.12428/27499
dc.identifier.volume121
dc.identifier.wosWOS:000222783900001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherAmer Inst Physics
dc.relation.ispartofJournal of Chemical Physics
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectUnified Analytical Treatment
dc.subject3-Center Nuclear Attraction
dc.subjectComplete Orthonormal Sets
dc.subjectField Gradient Integrals
dc.subjectGaussian-Type Orbitals
dc.subjectMolecular Integrals
dc.subjectRepulsion Integrals
dc.subjectOverlap Integrals
dc.subjectDisplaced Center
dc.subjectSpherical-Harmonics
dc.titleEvaluation of multicenter one-electron integrals of noninteger u screened Coulomb type potentials and their derivatives over noninteger n Slater orbitals
dc.typeArticle

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