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  • 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.
  • 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. (en)
Title
  • Embedded Cluster Models for Reactivity of the Hydrated Electron
  • Embedded Cluster Models for Reactivity of the Hydrated Electron (en)
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  • Embedded Cluster Models for Reactivity of the Hydrated Electron
  • Embedded Cluster Models for Reactivity of the Hydrated Electron (en)
skos:notation
  • RIV/61388963:_____/13:00421947!RIV14-GA0-61388963
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  • I, P(GBP208/12/G016)
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  • 11
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  • 72623
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  • RIV/61388963:_____/13:00421947
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  • hydrated electron; clusters; reactivity; ab initio molecular dynamics (en)
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  • DE - Spolková republika Německo
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  • [700C3FA13977]
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  • Zeitschrift für Physikalische Chemie : International Journal of Research in Physical Chemistry & Chemical Physics
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  • 227
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  • Jungwirth, Pavel
  • Uhlig, Frank
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  • 000327861100024
issn
  • 0942-9352
number of pages
http://bibframe.org/vocab/doi
  • 10.1524/zpch.2013.0402
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