Abstract
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 2 Σ + 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 F 2 and Cl 2.
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