Monte Carlo Trajectory Calculations of the Three-Body Recombination and Dissociation of Diatomic Molecules
MASSACHUSETTS INST OF TECH CAMBRIDGE FLUID MECHANICS LAB
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The modified phase-space theory of reaction rates has been applied to the problem of the three-body recombination and dissociation of diatomic molecules. The results illustrate the important influence of the weak attractive minimum in the third-body interaction potential and the effect of barrier penetration for recombination at low temperatures. The system N2 Ar was used as a typical illustrative example, and good agreement was obtained between the theoretical predictions and the experimental measurements of the reaction rate coefficients over the temperature range 200-12000K. The recrossing factor and the nonequilibrium factor were obtained from Monte Carlo trajectory calculations for states near the dissociation limit. A simple, separable function for the equilibrium transition rate was obtained. Distributions of the trajectories with respect to energies and impact parameters are presented.
- Physical Chemistry