A theoretical study of the low-lying doublet states of the molecular ions GaF+ and GaCl+

Preliminary ab initio MRCI potential-energy curves are presented for the low-lying doublet states of the molecular ions GaF+ and GaCl+ correlating with the dissociation asymptotes Ga+ (1S, 3P) + F, C (2P). The two lowest 2Σ+ states are bound and arise from avoided intersections between the repulsive Ga+ (1S) + F, Cl (2P) and attractive Ga+ (3P) + F, Cl (2P) interactions. The A 2Π states are repulsive in both cases but the C 2Π states are bound. The calculations support the conclusions drawn from experimental studies by Ottinger and co-workers on the chemiluminescent ion-molecule reactions of Ga+ with F2 and Cl2.