Finite temperature dynamics of anionic water trimers

Utilising Car-Parrinello molecular dynamics simulations, the finite temperature behaviour of water trimers, (H2O)3, in both neutral and anionic frameworks, has been investigated. A significant structural change in the anionic structure has been observed at temperatures above 100 K where a chain geometry has formed and stabilised entropically. On the other hand, neutral trimers have remained in their ring structure, as predicted theoretically at low temperatures, for long time periods.