Structural Studies of the Water Hexamer

In this paper we report the geometries and properties of 24 structural isomers located on the MP2/6-311++g** potential energy surface of the water hexamer. At least 15 structural patterns are located within 3 kcal/mol of the most stable conformation, leading to a very complex potential energy surface, several isomers having significant contributions. A quadratic correlation between the distance from the proton to the center of the hydrogen bond with the distance between oxygen atoms for all clusters is reported. MP2/6-311++g** and CCSD(T)/aug-cc-pvdz//MP2/6-311++g** predict different stabilization orderings but are in good agreement for binding energies. Compact structures are energetically favored by electronic energies with zero point energy corrections, while noncompact cyclic structures are preferred when temperature and entropy are accounted for.