Ultrafast librational relaxation of H2O in liquid water.
作者： Jakob Petersen , Klaus B. Møller , Rossend Rey , James T. Hynes
DOI: 10.1021/JP308648U
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摘要: The ultrafast librational (hindered rotational) relaxation of a rotationally excited H2O molecule in pure liquid water is investigated by means classical nonequilibrium molecular dynamics simulations and power work analysis. This analysis allows the mechanism energy transfer from to its neighbors, which occurs on sub-100 fs time scale, be followed detail, i.e., determine molecules receive degrees freedom. It found that dominant flow four hydrogen-bonded partners first hydration shell, dominated those partners’ rotational motion, fairly symmetric fashion over shell. minority component transfer, these neighboring waters’ translational exhibits an asymmetry reception between hydrogen-bond-donating -accepting molecules. variation characteristics with axis, initial rotationa...
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