The structural parameters of Al(H2O)n3+ , n = 1-6(slide 1)
The strategy of simulating annealing, e.g., heating the system and cooling it by reducing kinetic energies, together with the steepest descent geometry optimizations were used to search for the lowest energy structures of these small clusters.
The OH bond approaches the value for free H2O at n = 6 as function of coordination.
The geometrical parameters obtained in our calculations are in good agreement with the second order Moller-Plesset perturbation theory (MP2) results.
Ab initio molecular dynamics of aluminum solvation
by Mark I. Lubin and John H. Weare, UCSD