Use of basis sets of ??-exponential type orbitals in calculation of electronic energies for one-electron diatomic molecules by single-zeta approximation

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dc.authoridBagci, Ali/0000-0001-7235-1713
dc.contributor.authorGuseinov, Israfil Isa
dc.contributor.authorSahin, E.
dc.contributor.authorAydin, R.
dc.contributor.authorBagci, A.
dc.date.accessioned2025-01-27T21:03:58Z
dc.date.available2025-01-27T21:03:58Z
dc.date.issued2008
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe use of complete orthonormal sets of Psi(alpha)-exponential type orbitals (Psi(alpha)-ETOs) is investigated for electronic structure calculations of one-electron diatomic molecular systems. The linear combinations of atomic orbitals (LCAOs) method is used to determine the electronic energy levels of one-electron homonuclear (He-2(3+), Li-2(5+), Be-2(7+) and B-2(9+)) and heteronuclear (HeH2+, LiH3+, BeH4+ and BH5+) molecules by employing the same screening constant for a given set of atomic orbitals of each molecular function. For each molecule, the calculations are carried out for the lowest two energy terms of sigma, pi and delta states using the values of nuclear separations 0.01 <= R <= 20, and Psi(alpha)-ETOs basis sets with alpha = 1, 0 and -1. The results are in good agreement with those found in the literature. The strategies developed in this work can be useful in the study of multielectronic molecules with the help of 9 Psi(alpha)-ETOs basis sets.
dc.identifier.doi10.1088/0031-8949/77/04/045302
dc.identifier.issn0031-8949
dc.identifier.issn1402-4896
dc.identifier.issue4
dc.identifier.scopus2-s2.0-43249083272
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1088/0031-8949/77/04/045302
dc.identifier.urihttps://hdl.handle.net/20.500.12428/27513
dc.identifier.volume77
dc.identifier.wosWOS:000254804300012
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIop Publishing Ltd
dc.relation.ispartofPhysica Scripta
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectUniversal Basis-Sets
dc.subjectElliptic Functions
dc.subjectH-2(+)
dc.subjectIons
dc.titleUse of basis sets of ??-exponential type orbitals in calculation of electronic energies for one-electron diatomic molecules by single-zeta approximation
dc.typeArticle

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