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Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice.

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 liqu...

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Publication status:
Published

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Publisher copy:
10.1063/1.2925792

Authors


Markland, TE More by this author
Habershon, S More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
The Journal of chemical physics
Volume:
128
Issue:
19
Pages:
194506
Publication date:
2008-05-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:760163ce-8246-43b5-995b-70e89a26b8a7
Source identifiers:
34245
Local pid:
pubs:34245
Language:
English

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