Ab initio water hexamers and octamers: tool to study hydrogen-bonded pattern in liquid water

摘要

Fourteen different structures of water hexamer found ab initio within a 6-ud311G** basis set in the interval of 1.7 kcal/mol above the global minimumudrepresent an unprecedently wide range of conformational plasticity of liquidudwater. The present work also provides the first ab initio demonstration ofudthe existence of pentacoordinated water clusters.