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Cited by 438

The DOI matches its Crossref record; 71 of the 71 references it cites were found in a registry or an index.

On the Molecular Mechanism of Water Reorientation

Laage, Damien, Hynes, James T.·2008·The Journal of Physical Chemistry B
DOI 10.1021/jp805217u
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Abstract

We detail and considerably extend the analysis recently presented in Science 2006, 311, 832- 835 of the molecular mechanism of water reorientation based on molecular dynamics simulations and the analytic framework of the extended jump model (EJM). The water reorientation is shown to occur through large-amplitude angular jumps due to the exchange of hydrogen (H)-bond acceptors, with a minor contribution from the diffusive H-bond frame reorientation between these exchanges. The robust character of this mechanism with respect to different water models is discussed. We fully characterize these jump events, including the distributions of trajectories around the average path. The average path values and the distributions of the jump time and the jump amplitude, the two key parameters in the Ivanov jump model component of the EJM, are determined. We also discuss the possibility of selectively exciting water molecules close to the jump event, of interest for ultrafast infrared experiments. In addition to a comparison of predicted reorientation times with experimental results, the reorientation time temperature dependence is discussed. A detailed description of the pathway free energetics for the water reorientation is presented; this is used to identify the jump rate-limiting step as the translational motion in which the initial H-bond of the reorientating water is elongated and the new H-bond acceptor water approaches.

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Metadata

Authors
Laage, D., & Hynes, J. T.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
2008-10-23
Volume
112
Issue
45
Pages
14230-14242
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp805217u
OpenAlex
W2086079563
Cited by
438
References
71
FWCI
14.70
Type
journal article
Language
en
Open access
closed

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