A theoretical study of the excited electronic states of AlF

Abstract

Ab initio Hartree-Fock calculations have been performed on some low-lying electronic states of AlF. Results clarify the problem of character and configuration of some observed states, to which the rather large amount of spectroscopic data presently available cannot provide an answer. An explanation has also been given for the fact that states of the pi 3 pi configuration have been observed for CO and N2 but not for AlF although these molecules have similar electronic structures.