The group at King’s College (Sebastian Budd, Alexander Lozovoi and Tony Paxton) have been using tight-binding to model the Grotthuss proton transfer mechanism in water. Shown below are parts of molecular dynamics simulations for a hydronium ion in water.
Video 1: Two proton transfer events occuring. The central oxygen of the hydronium ion is shown in blue.
Video 2: Formation of a Zundel ion. One oxygen of the hydronium/Zundel ion is shown in blue.