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Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice
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Markland, T. E., Habershon, Scott and Manolopoulos, D. E. (2008) Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice. Journal of Chemical Physics , Vol. 128 (No. 19). p. 194506. doi:10.1063/1.2925792 ISSN 1089-7690.
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Official URL: http://dx.doi.org/10.1063/1.2925792
Abstract
We have used the ring polymer molecular dynamics method to study the diffusion of muonium, hydrogen, and deuterium atoms in liquid water and hexagonal ice over a wide temperature range (8-361 K). Quantum effects are found to dramatically reduce the diffusion of muonium in water relative to that predicted by classical simulation. This leads to a simple explanation for the lack of any significant isotope effect in the observed diffusion coefficients of these species in the room temperature liquid. Our results indicate that the mechanism of the diffusion in liquid water is similar to the intercavity hopping mechanism observed in ice, supplemented by the diffusion of the cavities in the liquid. Within the same model, we have also been able to simulate the observed crossover in the c-axis diffusion coefficients of hydrogen and deuterium in hexagonal ice. Finally, we have been able to obtain good agreement with experimental data on the diffusion of muonium in hexagonal ice at 8 K, where the process is entirely quantum mechanical. (c) 2008 American Institute of Physics.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Journal or Publication Title: | Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 1089-7690 | ||||
Official Date: | May 2008 | ||||
Dates: |
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Volume: | Vol. 128 | ||||
Number: | No. 19 | ||||
Page Range: | p. 194506 | ||||
DOI: | 10.1063/1.2925792 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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