The electronic structure of HF+

Publisher Website
Google Scholar
Abstract
Ab initio self-consistent field calculations of potential energy curves for the ground and first excited states of HF+ have been performed. The excited A2 Sigma + state is found to be bound, in agreement with the most recent experimental results. Qualitative arguments suggesting that the Hartree-Fock potential curves dissociate to the correct atomic limits are borne out by the calculations. A previous suggestion that interaction of the ground state X2 Pi with an excited state significantly affects the shape of the curve is not supported. Calculations have also been made of the perturbations between the lowest states due to spin-orbit interactions.