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Reactivity of Atmospherically Relevant Small Radicals at the Air–Water Interface

Authors

  • Dr. Marilia T. C. Martins-Costa,

    1. Equipe de Chimie et Biochimie Théoriques, SRSMC, CNRS, University of Lorraine, BP 70239, 54506 Vandoeuvre-les-Nancy (France)
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  • Dr. Josep M. Anglada,

    1. Departament de Química Biològica i Modelització Molecular, IQAC-CSIC, Barcelona (Spain)
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  • Prof. Joseph S. Francisco,

    1. Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University (USA)
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  • Dr. Manuel F. Ruiz-Lopez

    Corresponding author
    1. Equipe de Chimie et Biochimie Théoriques, SRSMC, CNRS, University of Lorraine, BP 70239, 54506 Vandoeuvre-les-Nancy (France)
    • Equipe de Chimie et Biochimie Théoriques, SRSMC, CNRS, University of Lorraine, BP 70239, 54506 Vandoeuvre-les-Nancy (France)
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  • This work was supported by the French ANR (09-BLAN-0180-01) and the Spanish DGYCIT (CTQ2011-27812).

Abstract

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A fish out of water: The chemical properties at the air–water interface of the atmospherically important free radicals HO2. and O2.− were investigated by means of computer simulations. Acidity, HOMO–LUMO gap, and redox potentials differ from both the bulk and also the gas phase. These findings are significant for HO2. chemistry and aerosol and cloud chemistry.

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