Dynamics of Collisional Dissociation: I2 in Ar and Xe.
TORONTO UNIV (ONTARIO) LASH MILLER CHEMICAL LABS
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The dynamics of collision induced dissociation of I2 in Xe and Ar was investigated between 300 and 3500 K by means of 3-D classical trajectory technique. For this purpose stratified and importance sampling techniques were adopted to trajectory studies of dissociation. The dissociation cross-sections for I2-Ar reaction were computed between 1000 and 3500 K as a function of impact parameter and I2 internal energy. It was found that for this reaction the overwhelming contribution to the overall rate coefficient comes from trajectories which involve I2 molecules with initial internal energy or - 1 kT within the dissociation limit. For I2-Xe reaction at 300 K the collisional release mechanism contributes to dissociation and the reactive I2 have a broader energy range between -4 kT to 1 kT within the dissociation limit. Highly excited metastable I2 dissociate predominantly by de-excitation collisions in which the total as well as the rotational energy of the reactant molecule is decreased.
- Physical Chemistry