The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both

被引:133
作者
Wang, Yimin [1 ,2 ]
Babin, Volodymyr [3 ]
Bowman, Joel M. [1 ,2 ]
Paesani, Francesco [3 ]
机构
[1] Emory Univ, Dept Chem, Atlanta, GA 30322 USA
[2] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
[3] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA
基金
美国国家科学基金会;
关键词
RELATIVE ENERGIES; CLUSTERS; SPECTRA; SPECTROSCOPY; ISOMERS; ICE;
D O I
10.1021/ja304528m
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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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页码:11116 / 11119
页数:4
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