Title: AB INITIO WATER HEXAMERS AND OCTAMERS: TOOL TO
STUDY HYDROGEN-BONDED PATTERN IN LIQUID WATER
Authors: E.Kryachko (Bogolyubov Institute for Theoretical Physics, Kyiv-143, Ukraine 252143; Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA; Department of Chemistry, The Johns Hopkins University, Baltimore, MD 21218, USA)
Fourteen different structures of water hexamer found ab initio within a 6-311G** basis set in the interval of 1.7 kcal/mol above the global minimum represent an unprecedently 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.
Key words: liquid water, H-bond pattern, orientational defect, water
cluster, 'Dangling' bond, Ab initio HF 6-311** calculation
Comments: Figs. 8, Refs. 28, Tabs. 8.
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