Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-36022
Marsalek, O; Frigato, T; VandeVondele, J; Bradforth, S E; Schmidt, B; Schutte, C; Jungwirth, P (2010). Hydrogen forms in water by proton transfer to a distorted electron. Journal of Physical Chemistry. B, 114(2):915-920.
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Solvated electrons are ubiquitous intermediates in radiation-induced processes, with their lifetime being determined by quenching processes, Such as the direct reaction with protons under acidic conditions. Ab initio molecular dynamics simulations allow its to unravel with molecular resolution the ultrafast reaction mechanism by which the electron and proton react in water. The path to a Successful reaction involves a distortion and contraction of the hydrated electron and a rapid proton motion along a chain of hydrogen bonds, terminating on the water molecule most protruding into the electron cloud. This fundamental reaction is thus decidedly shown to be of a proton-transfer rather than electron-transfer character. Due to the desolvation penalty connected with breaking of the hydration shells of these charged particles, the reaction is, however, not diffusion-limited, in agreement with the interpretation of kinetics measurements.
|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Institute of Physical Chemistry|
|Deposited On:||23 Dec 2010 13:04|
|Last Modified:||27 Nov 2013 20:10|
|Publisher:||American Chemical Society|
|Additional Information:||This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry. B, copyright © American Chemical Society after peer review and technical editing by the publisher.|
|Citations:||Web of Science®. Times Cited: 17|
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