Abstract
Canonical flexible transition state theory is applied to the recombination of CX3 radicals (X = H, F, Cl) using a simple model for the potential-energy surface. The limiting high-pressure rate coefficient, k∞, is calculated, using Monte Carlo integration with stratified sampling for the three reactions in the temperature range from 300 to 2000 K. k∞ exhibits a negative temperature dependence, which becomes more pronounced as the size of X increases. There is a good agreement between the present results and some of the available experimental data. The factors that influence the negative temperature dependence of k∞ and the relative magnitude of k∞ for the three reactions are investigated.
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