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Quantum diffusion in liquid water from ring polymer molecular dynamics.

Abstract:

We have used the ring polymer molecular-dynamics method to study the translational and orientational motions in an extended simple point charge model of liquid water under ambient conditions. We find, in agreement with previous studies, that quantum-mechanical effects increase the self-diffusion coefficient D and decrease the relaxation times around the principal axes of the water molecule by a factor of around 1.5. These results are consistent with a simple Stokes-Einstein picture of the mol...

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Publication status:
Published

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Publisher copy:
10.1063/1.2074967

Authors


Miller, TF More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
The Journal of chemical physics
Volume:
123
Issue:
15
Pages:
154504
Publication date:
2005-10-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:6fe73944-86ef-4da7-ab0a-d9cc7de37dfe
Source identifiers:
33283
Local pid:
pubs:33283
Language:
English

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