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• W2132334401 endingPage "6778" @default.
• W2132334401 startingPage "6773" @default.
• W2132334401 abstract "The Gaussian-3 (G3) model chemistry method has been used to calculate the relative deltaG(o) values for all possible conformers of neutral clusters of water, (H2O)n, where n = 3-5. A complete 12-fold conformational search around each hydrogen bond produced 144, 1728, and 20,736 initial starting structures of the water trimer, tetramer, and pentamer. These structures were optimized with PM3, followed by HF/6-31G* optimization, and then with the G3 model chemistry. Only two trimers are present on the G3 potential energy hypersurface. We identified 5 tetramers and 10 pentamers on the potential energy and free-energy hypersurfaces at 298 K. None of these 17 structures were linear; all linear starting models folded into cyclic or three-dimensional structures. The cyclic pentamer is the most stable isomer at 298 K. On the basis of this and previous studies, we expect the cyclic tetramers and pentamers to be the most significant cyclic water clusters in the atmosphere." @default.
• W2132334401 created "2016-06-24" @default.
• W2132334401 creator A5000728064 @default.
• W2132334401 creator A5025144955 @default.
• W2132334401 creator A5052474010 @default.
• W2132334401 date "2005-07-08" @default.
• W2132334401 modified "2023-10-09" @default.
• W2132334401 title "Global Search for Minimum Energy (H₂O)<i>_n</i> Clusters, <i>n</i> = 3−5" @default.
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