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Low-lying isomers and finite temperature behavior of (H<inf>2</inf>O) <inf>6</inf><sup>-</sup>

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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(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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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Sommerfeld, Ttsom@pitt.eduTSOM
Gardner, SD
DeFusco, A
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 13 November 2006
Date Type: Publication
Journal or Publication Title: Journal of Chemical Physics
Volume: 125
Number: 17
DOI or Unique Handle: 10.1063/1.2358984
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0021-9606
PubMed ID: 17100433
Date Deposited: 29 Oct 2012 21:21
Last Modified: 02 Feb 2019 15:56


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