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Dynamics of Electron Localization in Warm versus Cold Water Clusters

Ondrej Marsalek, Frank Uhlig, Tomaso Frigato, Burkhard Schmidt, and Pavel Jungwirth
Phys. Rev. Lett. 105, 043002 – Published 21 July 2010
Physics logo See Synopsis: Electrons in hot water

Abstract

The process of electron localization on a cluster of 32 water molecules at 20, 50, and 300 K is unraveled using ab initio molecular dynamics simulations. In warm, liquid clusters, the excess electron relaxes from an initial diffuse and weakly bound structure to an equilibrated, strongly bound species within 1.5 ps. In contrast, in cold, glassy clusters the relaxation processes is not completed and the electron becomes trapped in a metastable surface state with an intermediate binding energy. These results question the validity of extrapolations of the properties of solvated electrons from cold clusters of increasing size to the liquid bulk.

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  • Received 5 March 2010

DOI:https://doi.org/10.1103/PhysRevLett.105.043002

©2010 American Physical Society

Synopsis

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Electrons in hot water

Published 2 August 2010

The effects of ionizing radiation in an aqueous environment are often calculated in clusters of water molecules, but how well does this approximate the response of a bulk liquid?

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Authors & Affiliations

Ondrej Marsalek1, Frank Uhlig2, Tomaso Frigato3, Burkhard Schmidt3, and Pavel Jungwirth1,*

  • 1Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, Flemingovo nám. 2, CZ-16610 Prague 6, Czech Republic
  • 2Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstraße 2, D-04103 Leipzig, Germany
  • 3Institut für Mathematik, Freie Universität Berlin, Arnimallee 6, D-14195 Berlin, Germany

  • *pavel.jungwirth@uochb.cas.cz

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Issue

Vol. 105, Iss. 4 — 23 July 2010

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