Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water
Kühne TD, Khaliullin RZ (2014)
Publication Type: Journal article
Publication year: 2014
Journal
Book Volume: 136
Pages Range: 3395-3399
Journal Issue: 9
DOI: 10.1021/ja411161a
Abstract
The interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the traditional nearly tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen-bond network in water. Here, we present new insights into the nature of local interactions in ice and liquid water obtained using a first-principle energy decomposition method. A comparative analysis shows that the majority of molecules in liquid water in our simulation exhibit hydrogen-bonding energy patterns similar to those in ice and retain the four-fold coordination with only moderately distorted tetrahedral configurations. Although this result indicates that the traditional description of liquid water is fundamentally correct, our study also demonstrates that for a significant fraction of molecules the hydrogen-bonding environments are highly asymmetric with extremely weak and distorted bonds. © 2014 American Chemical Society.
Involved external institutions
Germany (DE)How to cite
APA:
Kühne, T.D., & Khaliullin, R.Z. (2014). Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water. Journal of the American Chemical Society, 136(9), 3395-3399. https://dx.doi.org/10.1021/ja411161a
MLA:
Kühne, Thomas D., and Rustam Z. Khaliullin. "Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water." Journal of the American Chemical Society 136.9 (2014): 3395-3399.
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