Modified B function basis sets with generalized hyperbolic cosine functions

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dc.contributor.authorErturk, M.
dc.contributor.authorOzturk, E.
dc.date.accessioned2025-01-27T20:29:26Z
dc.date.available2025-01-27T20:29:26Z
dc.date.issued2018
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractEfficient exponential type basis sets constructed from new hyperbolic cosine type B functions have been used in self consistent field calculations for the ground states of the atoms from Helium to Argon and their ions. Different hyperbolic cosine type functions are incorporated into the B functions to increase the accuracy of atomic orbitals and correctly describe the electronic density of systems. The presented results for the minimal basis sets are shown that the quality of generalized hyperbolic cosine type B functions is one of the most appropriate basis sets of B functions, especially for increasing atomic number. A comparison with the standard B functions, hyperbolic cosine type B functions and the corresponding numerical Hartree-Fock values are given in tables. Our study shows that the modification of B functions can be an efficient way of increasing the accuracy of the atomic and molecular SCF calculations. These basis sets may also be used in the calculation of atomic properties such as cusp condition and density properties of atomic electrons. Some numerical results and comparisons are given to clarify the basis sets quality from the density point of view. An improved description of atomic orbitals based on the use of modified B functions will also play an important role in ion-atom collisions problems, semi-emprical and density functional methods. (C) 2018 Elsevier B.V. All rights reserved.
dc.description.sponsorshipResearch Fund of the Amasya University [FMB-BAP 17-0289]
dc.description.sponsorshipThe authors would like to thank to Dr. E. Sahin for providing his data. This work was financially supported by the Research Fund of the Amasya University, project numbers: FMB-BAP 17-0289.
dc.identifier.doi10.1016/j.comptc.2018.02.003
dc.identifier.endpage43
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopus2-s2.0-85044660064
dc.identifier.scopusqualityQ2
dc.identifier.startpage37
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2018.02.003
dc.identifier.urihttps://hdl.handle.net/20.500.12428/22946
dc.identifier.volume1127
dc.identifier.wosWOS:000427101300006
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Bv
dc.relation.ispartofComputational and Theoretical Chemistry
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectExponential type orbital
dc.subjectB functions
dc.subjectHyperbolic cosine functions
dc.subjectHartree-Fock-Roothaan method
dc.titleModified B function basis sets with generalized hyperbolic cosine functions
dc.typeArticle

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