Finite temperature dynamics of anionic water trimers

Abstract

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.

arXiv comment8 pages; 4 figures; 49 references