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Nuclear quantum effects and hydrogen bond fluctuations in water.

Abstract:

The hydrogen bond (HB) is central to our understanding of the properties of water. However, despite intense theoretical and experimental study, it continues to hold some surprises. Here, we show from an analysis of ab initio simulations that take proper account of nuclear quantum effects that the hydrogen-bonded protons in liquid water experience significant excursions in the direction of the acceptor oxygen atoms. This generates a small but nonnegligible fraction of transient autoprotolysis ...

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Publication status:
Published

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Publisher copy:
10.1073/pnas.1308560110

Authors


More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
Proceedings of the National Academy of Sciences of the United States of America
Volume:
110
Issue:
39
Pages:
15591-15596
Publication date:
2013-09-05
DOI:
EISSN:
1091-6490
ISSN:
0027-8424
URN:
uuid:c5098697-b526-434e-a77b-ca2babc2cd40
Source identifiers:
429287
Local pid:
pubs:429287

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