A Molecular Jump Mechanism of Water Reorientation

• DOI: 10.1126/science.1122154
• Publication Date: 2006-01-27T02:03:11Z
• Authors: Damien Laage; James T. Hynes
• Keywords: Reinterpretation; Solvation shell; Bond cleavage

Despite long study, a molecular picture of the mechanism water reorientation is still lacking. Using numerical simulations, we find support for pathway in which rotating molecule breaks hydrogen bond (H-bond) with an overcoordinated first-shell neighbor to form H-bond undercoordinated second-shell neighbor. The cleavage and occur concertedly not successively as usually considered. This involves large-amplitude angular jumps, rather than commonly accepted sequence small diffusive steps, therefore calls reinterpretation many experimental data wherein rotational relaxation assumed be diffusive.