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Determining molecule–particle reaction parameters

Authors

  • Marianne Sloth Madsen,

    1. Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
    2. Danish Meteorological Institute, Lyngbyvej 100, DK-2100 Copenhagen Ø, Denmark
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  • Allan Gross,

    1. Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
    2. Danish Meteorological Institute, Lyngbyvej 100, DK-2100 Copenhagen Ø, Denmark
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  • Kurt V. Mikkelsen

    Corresponding author
    1. Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
    • Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
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Abstract

We present an approach for determining the detailed evolution of molecule–particle systems. Classical trajectory calculations have been performed for a molecule–particle system, where the molecule is SO2 and the particle is given by a water cluster. We present the detailed mechanisms of the energy transfer processes as the molecule approaches the particle and the reaction rates such as sticking coefficients. This study shows that the sticking coefficient for SO2 on water is close to one at stratospheric temperatures. These results are compared with those obtained using quantum mechanics/molecular mechanics in combination with statistical mechanics. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

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