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Temperature Dependence of Quantum Effects in Liquid Water

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    Temperature Dependence of Quantum Effects in Liquid Water
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    Contribution from the Department of Chemistry, Dalhousie University, Halifax, Nova Scotia B3H 4J3, Canada
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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 2005, 127, 14, 5246–5251
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    https://doi.org/10.1021/ja0424676
    Published March 19, 2005
    Copyright © 2005 American Chemical Society
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    Abstract

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    Quantum and classical simulations are carried out on model water systems over a wide range of temperatures, from 100 to −35 °C. A detailed examination of the equilibrium and dynamical properties of liquid water is presented, together with a discussion of the interplay between quantum mechanical tunneling and dynamics. The study shows that quantum effects are essential for a description of the dynamical behavior of liquid water, particularly in the low-temperature (supercooled) region. The similarities and differences between quantum effects and the effects associated with increasing the temperature are explicitly characterized.

    Copyright © 2005 American Chemical Society

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     Present address:  Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6, Canada.

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    This article is cited by 63 publications.

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    Cite this: J. Am. Chem. Soc. 2005, 127, 14, 5246–5251
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ja0424676
    Published March 19, 2005
    Copyright © 2005 American Chemical Society
    Request reuse permissions

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