An Improvement on Noninteger n-Generalized Exponential Type Orbitals with Hyperbolic Cosine in Atomic Calculations

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dc.contributor.authorErturk, Murat
dc.date.accessioned2025-01-27T20:31:26Z
dc.date.available2025-01-27T20:31:26Z
dc.date.issued2012
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractAn improvement on the total energy results reported in Ref. 9 in atomic calculations based on a modified type hyperbolic cosine function cosh(beta(mu) + gamma) is presented. It is shown that the noninteger n-generalized exponential type orbitals r(n*-1)e(-zeta r mu) with modified type hyperbolic cosine as radial basis functions are a much better approximation to the Hartree-Fock orbitals than a double-zeta basis set of Slater type functions. The efficiency of the new basis function is tested by application to some closed and open shell neutral atoms and their ions. A substantial improvement in both the total and orbital energies is obtained within the minimal basis sets framework. The total energy values obtained in this work are significantly close to the numerical Hartree-Fock results. These results supersede all previous minimal basis function total energies achieved in the literature.
dc.identifier.doi10.1246/bcsj.20120075
dc.identifier.endpage757
dc.identifier.issn0009-2673
dc.identifier.issn1348-0634
dc.identifier.issue7
dc.identifier.scopus2-s2.0-84864227251
dc.identifier.scopusqualityQ2
dc.identifier.startpage753
dc.identifier.urihttps://doi.org/10.1246/bcsj.20120075
dc.identifier.urihttps://hdl.handle.net/20.500.12428/23144
dc.identifier.volume85
dc.identifier.wosWOS:000307797100003
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherChemical Soc Japan
dc.relation.ispartofBulletin of The Chemical Society of Japan
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectFock Wave-Functions
dc.subjectBasis-Sets
dc.subjectSystems
dc.titleAn Improvement on Noninteger n-Generalized Exponential Type Orbitals with Hyperbolic Cosine in Atomic Calculations
dc.typeArticle

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