Exponential type orbitals with hyperbolic cosine function basis sets for isoelectronic series of the atoms Be to Ne

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dc.authoridSahin, Ercan/0000-0002-4588-1257
dc.authoridOrbay, Metin/0000-0001-5405-2883
dc.contributor.authorSahin, Ercan
dc.contributor.authorErturk, Murat
dc.contributor.authorOzdogan, Telhat
dc.contributor.authorOrbay, Metin
dc.date.accessioned2025-01-27T20:31:26Z
dc.date.available2025-01-27T20:31:26Z
dc.date.issued2023
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractExponential type orbital with hyperbolic cosine basis functions, proposed recently for Hartree-Fock-Roothaan calculations of neutral atoms, are studied in detail for the calculations of isoelectronic series of atoms from Be to Ne. Calculations are performed for the neutral and the first 20 cationic members of the isoelectronic series of each atom in its ground state. Three of the most popular exponential type orbitals (Slater type functions, B functions and psi((alpha) )functions with alpha = 2) are combined with modified hyperbolic cosine function cosh(beta r + gamma) to improve the basis function quality within the minimal basis sets framework. Performances of the basis functions are compared with each other by using the same number of variational parameters in them. The obtained results are also compared with numerical Hartree-Fock and extended Slater type basis set results. The presented accuracy of the minimal basis descriptions of atomic systems supports the usage of these unconventional basis functions in electronic structure and property calculations.
dc.description.sponsorshipScientific Research Projects Coordination Unit of Amasya University [FMB-BAP 17-0289]
dc.description.sponsorshipThis study was supported by The Scientific Research Projects Coordination Unit of Amasya University. Project number: FMB-BAP 17-0289.
dc.identifier.doi10.1515/zna-2022-0192
dc.identifier.endpage8
dc.identifier.issn0932-0784
dc.identifier.issn1865-7109
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85140614604
dc.identifier.scopusqualityQ2
dc.identifier.startpage1
dc.identifier.urihttps://doi.org/10.1515/zna-2022-0192
dc.identifier.urihttps://hdl.handle.net/20.500.12428/23147
dc.identifier.volume78
dc.identifier.wosWOS:000866176500001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWalter De Gruyter Gmbh
dc.relation.ispartofZeitschrift Fur Naturforschung Section A-A Journal of Physical Sciences
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectpsi((alpha)) function
dc.subjectB function
dc.subjecthyperbolic cosine
dc.subjectisoelectronic series
dc.subjectSlater type function
dc.titleExponential type orbitals with hyperbolic cosine function basis sets for isoelectronic series of the atoms Be to Ne
dc.typeArticle

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