Water cluster approach to study hydrogen-bonded pattern in liquid water: Ab initio orientational defects in water hexamers and octamers

摘要

Fifteen different structures of the water hexamer found ab initio within the 6-311G(d, p) basis set in the interval of 1.75 kcal/mol above the global minimum represent an unprecedented wide range of conformational plasticity of liquid water. The present work also provides the first ab initio demonstration of the existence of pentacoordinated water clusters of an orientational defect type and elaborates their properties. (C) 1998 John Wiley & Sons, Inc. [References: 72]