Chemical reaction pathways of the Al + (H2O)n systems (n=1 ̶ 4)

The systematic study of the growth of water clusters is of interest. The potential energy profiles for the reactions Al+(H2O)n, (n=1–4) have been investigated in detail using DFT as well as the ab initio method. Final energies have been evaluated at the CCSD(T)/6– 311G(d,p)//B3LYP/6–311G(d,p)+ZPE level. All the stationary points have been located. Structurally, the stationary points on the Al+ (H2O)n potential energy surfaces are related. Energetically, the water tetramer reaction Al+(H2O)4, water trimer reaction Al+(H2O)3, and water dimer reaction Al +(H2O)2 are barrierless, while the water monomer reaction Al+H2O has a ~8 kcal/mol barrier. The reaction yielding AlH and (H2O)n-1OH was calculated to be highly endothermic.