Further Improvements on ?(?*)-ETOs with Hyperbolic Cosine Functions and Their Effectiveness in Atomic Calculations

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dc.authoridAksoy, Sinan/0000-0002-5537-2966
dc.contributor.authorAksoy, S.
dc.contributor.authorFirat, S.
dc.contributor.authorErturk, M.
dc.date.accessioned2025-01-27T20:29:28Z
dc.date.available2025-01-27T20:29:28Z
dc.date.issued2013
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.descriptionMEST 2012 Conference -- SEP 09-13, 2012 -- Canakkale Onsekiz Mart Univ, Canakkale, TURKEY
dc.description.abstractIn the last few years, exponential type orbitals became very important in electronic structure calculations of atoms and molecules. In this work, improvements on effectiveness of the psi-exponential type orbitals (psi)-ETOs) (-infinity < 3) containing different hyperbolic cosine functions are presented for the ground states of neutral atoms and their ions. The Hartree Fock Roothaan energies within the minimal basis set framework for some atoms up to Z=18 and their ions are listed and compared with the results obtained with other exponential type orbitals such as conventional double-zeta Slater, noninteger-n Slater with different hyperbolic cosine basis sets and numerical Hartree Fock values. The accuracy of psi-ETOs is greatly improved for all atomic systems studied. The optimal noninteger values of alpha* are determined for each atomic system examined in this work.
dc.description.sponsorshipUniv Cambridge, Dept Chem,ISTCP-VIII,Computational Chem List Ltd
dc.identifier.doi10.1016/B978-0-12-411544-6.00008-X
dc.identifier.endpage230
dc.identifier.isbn978-0-12-411544-6
dc.identifier.issn0065-3276
dc.identifier.scopus2-s2.0-84888105821
dc.identifier.scopusqualityQ4
dc.identifier.startpage217
dc.identifier.urihttps://doi.org/10.1016/B978-0-12-411544-6.00008-X
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22955
dc.identifier.volume67
dc.identifier.wosWOS:000328999500009
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Academic Press Inc
dc.relation.ispartofProceedings of Mest 2012: Exponential Type Orbitals For Molecular Electronic Structure Theory
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectExponential-Type Orbitals
dc.subjectSlater-Type Orbitals
dc.subjectMolecular Electronic Integrals
dc.subjectComplete Orthonormal Sets
dc.subjectFock Wave-Functions
dc.subjectGround-State
dc.subjectSystems
dc.subjectSturmians
dc.subjectProgram
dc.subjectCoulomb
dc.titleFurther Improvements on ?(?*)-ETOs with Hyperbolic Cosine Functions and Their Effectiveness in Atomic Calculations
dc.typeReview Article

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