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    Communication: Isotopic effects on tunneling motions in the water trimer

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    Author
    Videla, Pablo E.; Rossky, Peter J.; Laria, D.
    Date
    2016
    Abstract
    We present results of ring polymer molecular dynamics simulations that shed light on the effects of nuclear quantum fluctuations on tunneling motions in cyclic [H2O]3 and [D2O]3, at the representative temperature of T = 75 K. In particular, we focus attention on free energies associated with two key isomerization processes: The first one corresponds to flipping transitions of dangling OH bonds, between up and down positions with respect to the O–O–O plane of the cluster; the second involves the interchange between connecting and dangling hydrogen bond character of the H-atoms in a tagged water molecule. Zero point energy and tunneling effects lead to sensible reductions of the free energy barriers. Due to the lighter nature of the H nuclei, these modifications are more marked in [H2O]3 than in [D2O]3. Estimates of the characteristic time scales describing the flipping transitions are consistent with those predicted based on standard transition-state-approximation arguments.
    Citation
    Videla, Pablo E., Rossky, Peter J. and Laria, D.. "Communication: Isotopic effects on tunneling motions in the water trimer." The Journal of Chemical Physics, 144, no. 6 (2016) AIP Publishing LLC: http://dx.doi.org/10.1063/1.4941701.
    Published Version
    http://dx.doi.org/10.1063/1.4941701
    Type
    Journal article
    Publisher
    AIP Publishing LLC
    Citable link to this page
    https://hdl.handle.net/1911/94207
    Rights
    Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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    • Chemistry Publications [636]
    • Faculty Publications [4988]

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    Home | FAQ | Contact Us | Privacy Notice | Accessibility Statement
    Managed by the Digital Scholarship Services at Fondren Library, Rice University
    Physical Address: 6100 Main Street, Houston, Texas 77005
    Mailing Address: MS-44, P.O.BOX 1892, Houston, Texas 77251-1892
    Site Map