Water molecule interactions. Stability of cyclic polymers

Abstract

Ab initio LCAO‐SCF molecular orbital calculations have been carried out with an extensive basis set to determine the stabilization energies of a cyclic trimer, a cyclic tetramer, and various noncyclic oligomers of water. The cyclic trimer is shown to be less stable than the noncyclic one. It is concluded that appreciable nonadditive effects are not present in cyclic polymers of water and that these structures show no special stability (compared to noncyclic ones) other than that to be expected from their extra hydrogen bond. Finally, the results of these and similar calculations are used to calculate the lattice energy of ice I, which agrees well with the experimental value.