Topology versus temperature: Thermal behavior of H+(H2O)(8) and H+(H2O)(16)
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
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.
IdentifiersURN: urn:nbn:se:liu:diva-115216DOI: 10.1063/1.480603ISI: 000084507000024OAI: oai:DiVA.org:liu-115216DiVA: diva2:794262