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 t he low-lying doublet states of the molecular ions GaF+ and GaCl+ corre lating with the dissociation asymptotes Ga+ (S-1,P-3) + F,CI((2)p). Th e two lowest (2) Sigma(+) states are bound and arise from avoided inte rsections between the repulsive Ga+(S-1) + F, CI(P-2) and attractive G a+((3)p) + F, CI(P-2) interactions. The A(2) Pi states are repulsive i n both cases but the C-2 Pi states are bound. The calculations support the conclusions drawn from experimental studies by Ottinger and co-wo rkers on the chemiluminescent ion-molecule reactions of Ga+ with F-2 a nd Cl-2.