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Determining molecule–particle reaction parameters
Author(s) -
Madsen Marianne Sloth,
Gross Allan,
Mikkelsen Kurt V.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22833
Subject(s) - sticking coefficient , particle (ecology) , molecule , statistical mechanics , quantum , chemistry , molecular dynamics , cluster (spacecraft) , chemical physics , statistical physics , physics , computational chemistry , quantum mechanics , oceanography , adsorption , desorption , computer science , programming language , geology
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 SO 2 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 SO 2 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