The use of complete orthonormal sets of Ψα-exponential type orbitals (Ψα-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 (He3+2, Li5+2, Be7+2 and B9+2) 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 σ, π and δ states using the values of nuclear separations 0.01⩽R⩽20, and Ψα-ETOs basis sets with α=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 Ψα-ETOs basis sets.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.