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

✍ Scribed by Megumi Yoshikawa; David M. Hirst

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
347 KB
Volume
244
Category
Article
ISSN
0009-2614

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✦ Synopsis

Preliminary ab initio MRCI potential-energy curves are presented for the low-lying doublet states of the molecular ions GaF + and GaC! + correlating with the dissociation asymptotes Ga + (IS, 3p) + F, C1 (2p). The two lowest 2E+ states are bound and arise from avoided intersections between the repulsive Ga + (~S) + F, C1 (2p) and attractive Ga + (3p) + F, CI (2p) interactions. The A 211 states are repulsive in both cases but the C 21I 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 C12.

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