Determining molecule-particle reaction parameters

TY - JOUR

T1 - Determining molecule-particle reaction parameters

AU - Madsen, M. S.

AU - Gross, A.

AU - Mikkelsen, Kurt Valentin

PY - 2011/6

Y1 - 2011/6

N2 - 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.

AB - 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.

M3 - Journal article

SN - 0020-7608

VL - 111

SP - 1740

EP - 1747

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

ER -