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The fuzzy quantum proton in the hydrogen chloride hydrates.

Abstract:

The motion of the excess proton is understood as a process involving interconversion between two limiting states, namely, the Eigen and Zundel cations. Nuclear quantum effects (NQE) and the organization of the surrounding solvent play a significant role in this process. However, little is known about how these factors can change the limiting state in molecular systems and the physicochemical properties of its surrounding hydrogen-bond environment. In this work we use state of the art ab initi...

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Publication status:
Published

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Publisher copy:
10.1021/ja3014727

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
Journal of the American Chemical Society
Volume:
134
Issue:
20
Pages:
8557-8569
Publication date:
2012-05-05
DOI:
EISSN:
1520-5126
ISSN:
0002-7863
URN:
uuid:548c0ac6-e513-4968-8e25-301eb05fd5e3
Source identifiers:
325459
Local pid:
pubs:325459

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