Solvated excess protons in water: quantum effects on the hydration structure

Publisher Website
Google Scholar
Abstract
The hydration of one excess proton in water under ambient conditions is investigated by means of atomistic computer simulations. The ab initio path integral technique employed takes into account nuclear quantum effects such as tunnelling and zero-point motion at finite temperatures. In addition, the interactions are calculated by `on-the-fly' electronic structure calculations in the framework of density functional theory.