A variational algebraic method used to study the full vibrational spectra and dissociation energies of some specific diatomic systems

Abstract

The algebraic method (AM) proposed by Sun et al. is improved to be a variational AM (VAM) to offset the possible experimental errors and to adapt to the individual energy expansion nature of different molecular systems. The VAM is used to study the full vibrational spectra {Eυ} and the dissociation energies De of 4HeH+–X1Σ+, 7Li2–13Δg,Na2–C1Πu,NaK–71Π, Cs2–B1Πu and 79Br2–β1g(3P2) diatomic electronic states. The results not only precisely reproduce all known experimental vibrational energies, but also predict correct dissociation energies and all unknown high-lying levels that may not be given by the original AM or other numerical methods or experimental methods. The analyses and the skill suggested here might be useful for other numerical simulations and theoretical fittings using known data that may carry inevitable errors.