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 ψ^a-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, tile calculations have been performed for o, 7r and 5 states of one electron homo- and hetero-nucleac diatomic molecules H＋2 and Hell2＋, respectively. The calculation results are presented. The values for these molecules obtained in eight-digit accuracy ace close to the results of solution presented in literature.