Clustering of Hydrogen Molecules around a Molecular Cation:  The Li₃⁺(H₂)n Clusters (n = 1 − 6)

This is the authors' abstract. We don't add key points for this paper.

Ab initio calculations for the lowest-energy isomers of the clusters Li 3 + (H 2 ) n ( n = 0−6) show that the first shell of H 2 molecules is formed by attaching from one to four molecules independently to each vertex of the triangular Li 3 + core. For 2 ≤ n ≤ 6, several isomers are possible, depending on how the n ligands are distributed among the three vertexes. The binding energies are very similar to those obtained for the Li + (H 2 ) n clusters, and they vary from 3 to 1.5 kcal/mol, depending on the size of the cluster. The reaction of formation of the cluster is more exothermic at temperatures between 150 and 200 K.