Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 134, Issue 27, Pages 11116-11119Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja304528m
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Funding
- National Science Foundation [CHE-1111364, CHE-1038028, CHE-1145227, TG-CHE110009]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1111364, 1145227] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1038028] Funding Source: National Science Foundation
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State-of-the-art quantum simulations on a full-dimensional ab initio potential energy surface are used to characterize the properties of the water hexamer. The relative populations of the different isomers are determined over a wide range of temperatures. While the prism isomer is identified as the global minimum-energy structure, the quantum simulations, which explicitly include zero-point energy and quantum thermal motion, predict that both the cage and prism isomers are present at low temperature down to almost 0 K. This is largely consistent with the available experimental data and, in particular, with very recent measurements of broadband rotational spectra of the water hexamer recorded in supersonic expansions.
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