Resolving the hydrogen bond dynamics conundrum

Abstract

The dynamic properties of hydrogen bonds in liquid water are analyzed. The molecular dynamics simulation is used to calculate different probability density that govern the time evolution of hydrogen bonds. The transition state theory rate constant is proved to be identical to the inverse of the associated mean first passage time. The Arrhenius temperature dependence is established by the analysis. Relation between reactive flux correlation function for the relaxation dynamics of hydrogen bonds, and their first passage time probability density is given.