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Topology versus temperature: Thermal behavior of H+(H2O)(8) and H+(H2O)(16)
Ohio State Univ, Dept Chem, Columbus, OH 43210 USA.
Ohio State Univ, Dept Chem, Columbus, OH 43210 USA.
Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-5341-2637
2000 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 112, no 2, 710-716 p.Article in journal (Refereed) Published
Abstract [en]

Monte Carlo simulations based on the OSS2 potential indicate the structure of the small protonated water clusters, H + (H 2 O) 8 and H + (H 2 O) 16 , is far from what could be expected for the proton solvated in bulk water. Near room temperature we find H + (H 2 O) n , n=8,16 clusters have a treelike topology with chains of waters emanating from a central H 3 O + moiety. Only at lower temperatures do cycles and cages of water appear. These findings bear upon experiments in a variety of disciplines.

Place, publisher, year, edition, pages
2000. Vol. 112, no 2, 710-716 p.
National Category
Water Engineering
Identifiers
URN: urn:nbn:se:liu:diva-115216DOI: 10.1063/1.480603ISI: 000084507000024OAI: oai:DiVA.org:liu-115216DiVA: diva2:794262
Available from: 2015-03-10 Created: 2015-03-10 Last updated: 2017-12-04

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Ojamäe, Lars

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