Comparison of octameric and decameric water zwitterions

An H16O8 zwitterion based on the cube and an H20O10 zwitterion based on the pentagonal prism are presented and analyzed at the B3LYP/6-311 + + g** level. Several length 3 water wires connect the H3O+ to the OH-. Transition states and neutralized geometries associated with each water wire are examined and are compared with the corresponding geometries for two diamond octamers. Compared to the diamonds, the cube and prism zwitterions have higher activation energies and lower neutralization energies, and their transition states suggest a different pathway of coordinated proton transfer. A correlation is noted between a cluster's dipole moment and its activation and neutralization energies. A benchmark calculation at the MP2/6-311 + + g** level supports the usefulness of B3LYP for proton transfer studies, (C) 2001 Elsevier Science BN. All rights reserved.