A structure–dynamics relationship enables prediction of the water hydrogen bond exchange activation energy from experimental data
Zeke A. Piskulich, Damien Laage, Ward H. Thompson
Abstract
, which is in good agreement with that predicted by the TIP4P/2005 water model. We also illustrate other approaches for estimating this activation energy consistent with these estimates.
Topics & Concepts
Hydrogen bondActivation energyChemistryThermodynamicsEnthalpyDiffusionChemical physicsStatistical physicsPhysical chemistryMoleculePhysicsOrganic chemistrySpectroscopy and Quantum Chemical StudiesFree Radicals and AntioxidantsProtein Structure and Dynamics