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arXiv · 1402.5562

Finite temperature dynamics of anionic water trimers

J. M. Finn·F. Baletto
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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.

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J. M. Finn, F. Baletto. 2014-02-22. Finite temperature dynamics of anionic water trimers. https://arxiv.org/abs/1402.5562

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