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Your search keyword '"Tuckerman, Mark E."' showing total 2 results
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2 results on '"Tuckerman, Mark E."'

1. The nature and transport mechanism of hydrated hydroxide ions in aqueous solution

Author

Tuckerman, Mark E., Marx, Dominik, and Parrinello, Michele

Subjects
Environmental issues, Science and technology, Zoology and wildlife conservation
Abstract

Author(s): Mark E. Tuckerman (corresponding author) [1]; Dominik Marx [2]; Michele Parrinello [3, 4] Compared to other ions, protons (H[sup.+] ) and hydroxide ions (OH[sup.-] ) exhibit anomalously high mobilities [...]

Published
2002
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2. The nature of the hydrated excess proton in water

Author

Marx, Dominik, Tuckerman, Mark E., Hutter, Jurg, and Parrinello, Michele

Subjects
Protons -- Research, Environmental issues, Science and technology, Zoology and wildlife conservation
Abstract

Ab initio path integral simulations, including time-independent equilibrium thermal and quantum fluctuations of nuclei, were used to determine interatomic interactions from an electronic structure. The hydrated proton was found to form a fluxional defect in the hydrogen-bonded network. This becomes delocalized over several hydrogen bonds due to quantum fluctuations. The proton is thus considered part of a low-barrier hydrogen bond where tunnelling is slight and the transition-state theory does not apply.

Published
1999

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