The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both
被引:133
作者:
Wang, Yimin
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Emory Univ, Dept Chem, Atlanta, GA 30322 USA
Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USAEmory Univ, Dept Chem, Atlanta, GA 30322 USA
Wang, Yimin
[1
,2
]
Babin, Volodymyr
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Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USAEmory Univ, Dept Chem, Atlanta, GA 30322 USA
Babin, Volodymyr
[3
]
Bowman, Joel M.
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Emory Univ, Dept Chem, Atlanta, GA 30322 USA
Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USAEmory Univ, Dept Chem, Atlanta, GA 30322 USA
Bowman, Joel M.
[1
,2
]
Paesani, Francesco
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Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USAEmory Univ, Dept Chem, Atlanta, GA 30322 USA
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
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.