Electronic states of CF +

Abstract

Ab initio multireference configuration interaction calculations have been carried out on the ground and excited electronic states of the cation CF + of singlet and triplet spin multiplicities. The results on the ground and the first excited state, a 3Π, are in good agreement with experimental and previous theoretical results. The potential energy curve of a 3Π has a deep minimum of 2.27 eV at 1.227 Å. The potential of the 1 1Π state has a very shallow local minimum (0.10 eV) at 1.307 Å. The potential energy curves of the higher excited states show mostly shallow minima at large internuclear distance, but they are repulsive at the r e of the ground state.