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

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.