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

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

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http://dx.doi.org/10.1126/science.aae0012 (Publisher version)
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 Creators:
Richardson, Jeremy O.1, 2, Author
Pérez, Cristóbal3, 4, Author              
Lobsiger, Simon3, Author
Reid, Adam A.1, Author
Temelso, Berhane5, Author
Shields, George C.5, Author
Kisiel, Zbigniew6, Author
Wales, David J.1, Author
Pate, Brooks H.3, Author
Althorpe, Stuart C.1, Author
Affiliations:
1Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK, ou_persistent22              
2Department of Chemistry, Durham University, South Road Durham DH1 3LE, UK, ou_persistent22              
3Department of Chemistry, University of Virginia, McCormick Road, Charlottesville, VA 22903, USA, ou_persistent22              
4Structure and Dynamics of Cold and Controlled Molecules, Independent Research Groups, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938292              
5Dean’s Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, PA 17837, USA, ou_persistent22              
6Institute of Physics, Polish Academy of Sciences, Aleja Lotników 32/46, 02-668 Warszawa, Poland, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2015-12-062016-02-022016-03-182016-03-18
 Publication Status: Published in print
 Pages: 4
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1126/science.aae0012
 Degree: -

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Title: Science
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Association for the Advancement of Science
Pages: - Volume / Issue: 351 (6279) Sequence Number: - Start / End Page: 1310 - 1313 Identifier: ISSN: 0036-8075
CoNE: https://pure.mpg.de/cone/journals/resource/991042748276600_1