Theoretical study of the interaction of Ga. Ga + , and Ga 2+ with the hydrogen molecule

The C 2 v , potential energy curves for the interaction of Ga, Ga + , and Ga 2+ with the hydrogen molecule were calculated using the pseudopotential method of Durand et al. and triple‐ζ gaussian basis sets. Electronic correlation has been taken into account by MRCI + MP2 calculations. We studied the 2 B 2 ( 4 p), 2 A 1 (4p), 2 A 1 (5s), and 2 B 2 (5p) surfaces for the Ga + H 2 , the 1 A 1 , 3 B 2 , and 1 B 2 surfaces for Ga + + H 2 and the 2 A 1 ,(4s), 2 B 2 , and 2 A 1 (5s) surfaces for the Ga 2+ + H 2 reaction. We first analyzed the unrelaxed H 2 approach to the metallic center, followed by the angle relaxation. The reactivity in all the interactions studied are analyzed with a model mechanism, previously proposed by us. © 1992 John Wiley & Sons, Inc.