Sommerfeld, T and Gardner, SD and DeFusco, A and Jordan, KD
(2006)
Low-lying isomers and finite temperature behavior of (H<inf>2</inf>O) <inf>6</inf><sup>-</sup>.
Journal of Chemical Physics, 125 (17).
ISSN 0021-9606
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Abstract
(H2 O) 6- appears as a "magic" number water cluster in (H2 O) n- mass spectra. The structure of the (H2 O) 6- isomer dominating the experimental population has been established only recently [N. I. Hammer, J. Phys. Chem. A 109, 7896 (2005)], and the most noteworthy characteristic of this isomer is the localization of the excess electron in the vicinity of a double-acceptor monomer. In the present work, we use a quantum Drude model to characterize the low-energy isomers and the finite temperature properties of (H2 O) 6-. Comparison with ab initio calculations shows that the use of a water model employing distributed polarizabilities and distributed repulsive sites is necessary to correctly reproduce the energy ordering of the low-lying isomers. Both the simulations and the ab initio calculations predict that there are several isomers of (H2 O) 6- significantly lower in energy than the experimentally observed species, suggesting that the experimental distribution is far from equilibrium. © 2006 American Institute of Physics.
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