A Molecular Jump Mechanism of Water Reorientation

  title={A Molecular Jump Mechanism of Water Reorientation},
  author={Damien Laage and James T. Hynes},
  pages={832 - 835}
Despite long study, a molecular picture of the mechanism of water reorientation is still lacking. Using numerical simulations, we find support for a pathway in which the rotating water molecule breaks a hydrogen bond (H-bond) with an overcoordinated first-shell neighbor to form an H-bond with an undercoordinated second-shell neighbor. The H-bond cleavage and the molecular reorientation occur concertedly and not successively as usually considered. This water reorientation mechanism involves… 
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