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Several semiempirical methods were utilized to analyze the structures and stabilities of X−(H2O) n  (X = F, Cl; n = 1–4) clusters with respect to the number of water molecules through their comparison with ab initio molecular orbital calculations. Our results show that the recently developed PM6-DH+ semiempirical method can provide reasonable binding energies of hydrated fluoride and chloride ion clusters, which are consistent with the corresponding experimental results. For the optimized geometries of X = F, however, the semiempirical methods show that the global minima are close to HF(OH)−(H2O)n−1 structures, which are different from the ab initio calculations. Meanwhile, the topological characteristics for the global minima of X = Cl obtained by semiempirical methods have the same symmetries with ab initio calculations. All calculation levels agree on the trend of decreasing ion-water interaction with the increasing number of water molecules. We also found a new structure of Cl−(H2O)4 with a second hydration shell as a complement of previous studies. Those are very important data for our near-future study of on-the-fly semiempirical molecular dynamics (MD) or path integral MD simulation.

Semiempirical investigations on the stabilization energies and ionic hydrogen-bonded structures of F−(H2O) n and Cl−(H2O) n (n = 1–4) clusters