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Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

Richardson, Jeremy O.; Pérez, Cristóbal; Lobsiger, Simon; Reid, Adam A.; Temelso, Berhane; Shields, George C.; Kisiel, Zbigniew; Wales, David J.; Pate, Brooks H.; Althorpe, Stuart C.

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Authors

Jeremy O. Richardson

Cristóbal Pérez

Simon Lobsiger

Adam A. Reid

Berhane Temelso

George C. Shields

Zbigniew Kisiel

David J. Wales

Brooks H. Pate

Stuart C. Althorpe



Abstract

The nature of the intermolecular forces between water molecules is the same in small hydrogen-bonded clusters as in the bulk. The rotational spectra of the clusters therefore give insight into the intermolecular forces present in liquid water and ice. The water hexamer is the smallest water cluster to support low-energy structures with branched three-dimensional hydrogen-bond networks, rather than cyclic two-dimensional topologies. Here we report measurements of splitting patterns in rotational transitions of the water hexamer prism, and we used quantum simulations to show that they result from geared and antigeared rotations of a pair of water molecules. Unlike previously reported tunneling motions in water clusters, the geared motion involves the concerted breaking of two hydrogen bonds. Similar types of motion may be feasible in interfacial and confined water.

Citation

Richardson, J. O., Pérez, C., Lobsiger, S., Reid, A. A., Temelso, B., Shields, G. C., …Althorpe, S. C. (2016). Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism. Science, 351(6279), 1310-1313. https://doi.org/10.1126/science.aae0012

Journal Article Type Article
Acceptance Date Feb 2, 2016
Online Publication Date Mar 18, 2016
Publication Date Mar 18, 2016
Deposit Date Mar 18, 2016
Publicly Available Date Mar 29, 2024
Journal Science
Print ISSN 0036-8075
Electronic ISSN 1095-9203
Publisher American Association for the Advancement of Science
Peer Reviewed Peer Reviewed
Volume 351
Issue 6279
Pages 1310-1313
DOI https://doi.org/10.1126/science.aae0012

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Copyright Statement
This is the author's version of the work. It is posted here by permission of the AAAS for personal use, not for redistribution. The definitive version was published in Science, 351, 1310 (2016), DOI: 10.1126/science.aae0012




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