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Issue 44, 2011
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Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations

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Abstract

The structure and dynamics of the hydrogen-bond network in heavy water (D2O) is studied as a function of the temperature using quantum dynamical simulations. Our approach combines an ab initio-based representation of the water interactions with an explicit quantum treatment of the molecular motion. A direct connection between the calculated linear and nonlinear vibrational spectra and the underlying molecular dynamics is made, which provides new insights into the rearrangement of the hydrogen-bond network in heavy water. A comparison with previous calculations on liquid H2O suggests that tunneling does not effectively contribute to the dynamics of the water hydrogen-bond network above the melting point. However, the effects of nuclear quantization are not negligible at all temperatures and become increasingly important near the melting point, which is in agreement with recent experimental analysis of the structural properties of liquid water as well as of the proton momentum distribution in supercooled water.

Graphical abstract: Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations

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Publication details

The article was received on 09 Jun 2011, accepted on 18 Aug 2011 and first published on 05 Sep 2011


Article type: Paper
DOI: 10.1039/C1CP21863H
Citation: Phys. Chem. Chem. Phys., 2011,13, 19865-19875
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    Hydrogen bond dynamics in heavy water studied with quantum dynamical simulations

    F. Paesani, Phys. Chem. Chem. Phys., 2011, 13, 19865
    DOI: 10.1039/C1CP21863H

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