Abstract
In this paper we present a novel method of calculating hydrogen bond lifetimes that circumvents many of the problems encountered with existing methods. The method is based on a three-level model in which the pair of molecules are hydrogen bonded, not hydrogen bonded, or in an intermediate state; hydrogen bonds are identified within the intermediate state according to how the dimer enters and leaves the intermediate state. An effective dimer interaction energy is used to define these three states. The hysteresis introduced by this definition makes it possible to distinguish between large-amplitude vibrations in the hydrogen-bonding coordinates and real bond-breaking events. The method is applied to a dilute aqueous glucose solution and shown to generate hydrogen bond lifetimes that are in accord with both chemical intuition and experiment.
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