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
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
摘要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.
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.
I. Guseinov;R. Aydin;A. Bagci. 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[J]. 中国物理快报, 2008, 25(8): 2841-2844.
I. Guseinov, R. Aydin, A. Bagci. 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. Chin. Phys. Lett., 2008, 25(8): 2841-2844.
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