MICROSCOPIC SOLVATION OF ANIONS IN WATER CLUSTERS

We have studied the structure and energetics of halide anion-water clusters X-(H2O)n, X = Cl, Br, 1, and n= 1-6 by ab initio molecular orbital calculations at the MP2 level. Information on energy-structure relationships emerged from the calculated ionization potentials, which are in good agreement with experiment for n = 1, 3, reveal the energetic stability of the surface anion state for n = 4, 5 and indicate the transition from surface to interior anion states for n = 6.