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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

IMPACT FACTOR 2018: 0.975
5-year IMPACT FACTOR: 1.021

CiteScore 2018: 1.20

SCImago Journal Rank (SJR) 2018: 0.327
Source Normalized Impact per Paper (SNIP) 2018: 0.391

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Volume 227, Issue 9-11


Embedded Cluster Models for Reactivity of the Hydrated Electron

Frank Uhlig
  • Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic
  • Other articles by this author:
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/ Pavel Jungwirth
  • Corresponding author
  • Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic
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Published Online: 2013-08-05 | DOI: https://doi.org/10.1524/zpch.2013.0402


Our computational study presents embedded cluster models of the hydrated electron focusing on its reactivity with the hydrated proton and the nitrous oxide molecule leading to formation of a hydrogen atom in the former case and a nitrogen molecule plus hydroxyl radical and hydroxide anion in the latter case. We show using ab initio calculations combined with the nudged elastic band method for determining minimum energy paths that carefully chosen cluster models with no more than six water molecules embedded in a polarizable continuum are able to capture the essential features of the reactive processes of the hydrated electron.

Keywords: Hydrated Electron; Reactivity; Clusters; Hydronium; Nitrous Oxide

About the article

Received: 2013-02-11

Published Online: 2013-08-05

Published in Print: 2013-11-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 227, Issue 9-11, Pages 1583–1593, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2013.0402.

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© 2013 by Walter de Gruyter Berlin Boston. This article is distributed under the terms of the Creative Commons Attribution Non-Commercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. BY-NC-ND 4.0

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