Anomalous Nuclear Quantum Effects in Ice

Details Anomalous Nuclear Quantum Effects in Ice Anomalous Nuclear Quantum Effects in Ice

2011-11-21

arxiv.org/abs/1111.4870v3

Physics

Condensed Matter

Materials Science

5 pages, 3 figures

Scientific paper

One striking anomaly of water ice has been largely neglected and never explained. Replacing hydrogen ($^1$H) by deuterium ($^2$H) causes ice to expand, whereas the "normal" isotope effect is volume contraction with increased mass. Furthermore, the anomaly increases with temperature $T$, even though a normal isotope shift should decrease with $T$ and vanish when $T$ is high enough to use classical nuclear motions. In this study, we show that these effects are very well described by {\it ab initio} density functional theory. Our theoretical modeling explains these anomalies, and allows us to predict and to experimentally confirm a counter effect, namely that replacement of $^{16}$O by $^{18}$O causes a normal lattice contraction.

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