| Abstract
| - The potential energy surface of the H + F2 → HF+ F reaction has been calculated using the ab initiomolecular orbital method at the CCSD/6-311++G(3DF,3PD)level of theory. We have found a collinearsaddle point with a classical barrier height being 3.7 kcal/mol.Several important characteristics of the potentialsurface including the location of the saddle point, the bend angledependence of the potential energy, and thelong-range van der Waals interaction have been calculated. Thesedata except for the barrier height wereused to develop new potential energy surfaces. Thermal rateconstants for the H + F2 and Mu + F2reactionshave been calculated with reduced dimensionality theory using newpotential surfaces and compared toexperimental results. It has been found that van der Waalsinteraction plays an important role inlow-temperature behavior of rate constants, especially for Mu +F2, where quantum mechanical tunnelingshould be dominant.
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