On the Hydrogenation of Gallium Trimer

The reaction of Ga trimer with molecular hydrogen to form the Ga₃H₂ hydride, observed to occur in solid noble gas matrix by Xiao et al., has been investigated computationally. The detailed reaction paths starting with the Ga₃ and H₂ reactants to yield the most stable Ga₃H₂ isomers have been predicted by using quantum-mechanical density functional and ab initio coupled-cluster computational methods.