A THEORETICAL-STUDY OF THE EXCITED ELECTRONIC STATES OF THE MOLECULARION BBR+

A comprehensive theoretical treatment is presented of the low-lying el ectronic states of the molecular ion BBr+ correlating with the two low est dissociation asymptotes B+(S-1)+Br(P-2) and B(P-2)+Br+(P-3). All-e lectron CASSCF+CI calculations have been made with averaged atomic nat ural orbital basis sets. Spectroscopic constants are calculated for th e bound states but are in disagreement with an experimental analysis i n the literature of a (2) Pi(r) --> X (2) Sigma(+) system. It is sugge sted that a re-examination of the spectroscopy of this species would b e worthwhile.