Abstract
Monte Carlo quasi-classical trajectories have been used to study the reactions Cl + HBr reversible HCl + Br at 300 and 1000 K. A semiempirical valence-bond (London equation) formulism was used to represent the potential-energy surface. The surface was not adjusted for this reaction system, but was computed using parameters adjusted with kinetic information for related systems. The distributions of product molecules among vibrational and rotational states were computed and compared with experimental results (at 300 K); the agreement is good. The computed thermal rate coefficient is in good accord with the reported measured value. The effect of reactant vibrational energy on product distributions and reaction rate was investigated. The principle of detailed balancing in quasi-classical trajectories was also examined for a limited set of conditions for this system.
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