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Application of Complete Orthonormal Sets of Ψα-Exponential-Type Orbitals to Accurate Ground and Excited States Calculations of One-Electron Diatomic Molecules Using Single-Zeta Approximation |
| I. Guseinov, R. Aydin, A. Bagci |
| Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, Canakkale, Turkey |
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I. Guseinov, R. Aydin, A. Bagci 2008 Chin. Phys. Lett. 25 2841-2844 |
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Abstract The applicability of the complete orthonormal sets of Ψα-exponential-type orbitals introduced by one of the authors to the study of electronic structure of one electron diatomic molecules is demonstrated using single-zeta approximation. As an example of application, the calculations have been performed for σ, π and δ states of one electron homo- and hetero-nuclear diatomic molecules H2+ and HeH2+, respectively. The calculation results are presented. The values for these molecules obtained in eight-digit accuracy are close to the results of solution presented in literature.
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| Keywords:
31.15.-A
31.15.Ae
31.15.-B
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Received: 19 February 2008
Published: 25 July 2008
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