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Embedded cluster models for reactivity of the hydrated electron

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Details

Original languageEnglish
Pages (from-to)1583-1593
Number of pages11
JournalZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY AND CHEMICAL PHYSICS
Volume227
Issue number11
DOIs
Publication statusPublished - Nov 2013
Publication typeA1 Journal article-refereed

Abstract

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.

ASJC Scopus subject areas

Keywords

  • Clusters, Hydrated Electron, Hydronium, Nitrous Oxide, Reactivity