Use of noninteger n-generalized exponential type orbitals with hyperbolic cosine in atomic calculations

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dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorErturk, M.
dc.date.accessioned2025-01-27T20:52:39Z
dc.date.available2025-01-27T20:52:39Z
dc.date.issued2012
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe efficiency of noninteger n-generalized exponential type orbitals (NGETO) rn*-1 e?-? r?mu with hyperbolic cosine (HC) cosh (beta r mu) as radial basis functions in atomic ground state total energy calculations is studied. By the use of these functions, the combined Hartree-Fock-Roothaan calculations have been performed for some closed and open shell neutral atoms and their anions and cations with Z = 21. The performance of new basis functions within the minimal basis framework has been compared with numerical Hartree-Fock (NHF) results. Our total energy values are significantly close to NHF results. The presented minimal basis total energies obtained from the noninteger NGETO with HC are notably better than minimal basis functions total energies previously reported in the literature. It is found that the accuracy of new noninteger NGETO with HC almost correspond to the accuracy of the conventional double-zeta functions. All the nonlinear parameters are fully optimized. (c) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
dc.description.sponsorshipCanakkale Onsekiz Mart University [2007/85]
dc.description.sponsorshipContract grant sponsor: Research Fund of the Canakkale Onsekiz Mart University. Contract grant number: 2007/85.
dc.identifier.doi10.1002/qua.23133
dc.identifier.endpage1565
dc.identifier.issn0020-7608
dc.identifier.issn1097-461X
dc.identifier.issue6
dc.identifier.scopus2-s2.0-84856711638
dc.identifier.scopusqualityQ2
dc.identifier.startpage1559
dc.identifier.urihttps://doi.org/10.1002/qua.23133
dc.identifier.urihttps://hdl.handle.net/20.500.12428/25818
dc.identifier.volume112
dc.identifier.wosWOS:000299781200003
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWiley
dc.relation.ispartofInternational Journal of Quantum Chemistry
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjecthyperbolic cosine function
dc.subjectgeneralized exponential type function
dc.subjectHartree-Fock-Roothaan calculation
dc.subjectnoninteger principal quantum number
dc.titleUse of noninteger n-generalized exponential type orbitals with hyperbolic cosine in atomic calculations
dc.typeArticle

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