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The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both.
- Source :
-
Journal of the American Chemical Society . 7/11/2012, Vol. 134 Issue 27, p11116-11119. 4p. - Publication Year :
- 2012
-
Abstract
- 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00027863
- Volume :
- 134
- Issue :
- 27
- Database :
- Academic Search Index
- Journal :
- Journal of the American Chemical Society
- Publication Type :
- Academic Journal
- Accession number :
- 78021751
- Full Text :
- https://doi.org/10.1021/ja304528m