The use of unsymmetrical one-range addition theorems of Slater type orbitals for the calculation of intermolecular Coulomb interaction energy

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dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorMamedov, B. A.
dc.date.accessioned2025-01-27T20:22:59Z
dc.date.available2025-01-27T20:22:59Z
dc.date.issued2011
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe formulae at Hartree-Fock level are derived for the energy of Coulomb interaction between molecules containing any number of closed and open shells. These formulae are expressed in terms of linear combination coefficients of molecular orbitals and multicenter integrals of Slater type orbitals and interaction potentials produced by the charges of the molecules. As an example of application, by the use of unsymmetrical one-range addition theorems of Slater type orbitals the Hartree-Fock-Roothaan calculations have been performed for the energy of interaction produced by the ground states of two molecules H(2)O. (C) 2010 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.cplett.2010.11.054
dc.identifier.endpage597
dc.identifier.issn0009-2614
dc.identifier.issue4-6
dc.identifier.scopus2-s2.0-78650814672
dc.identifier.scopusqualityQ1
dc.identifier.startpage594
dc.identifier.urihttps://doi.org/10.1016/j.cplett.2010.11.054
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22087
dc.identifier.volume501
dc.identifier.wosWOS:000285829300084
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bv
dc.relation.ispartofChemical Physics Letters
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectCorrelated Interaction Potentials
dc.subjectAb-Initio Calculations
dc.subjectWater Dimer
dc.subjectRecurrence Relations
dc.subjectNoninteger Indexes
dc.subjectOverlap Integrals
dc.subjectBasis-Sets
dc.subjectInteger
dc.subjectMolecule
dc.subjectSurface
dc.titleThe use of unsymmetrical one-range addition theorems of Slater type orbitals for the calculation of intermolecular Coulomb interaction energy
dc.typeArticle

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