A quasiclassical trajectory study of the H2+F2 reactions

A theoretical investigation of the reaction dynamics of the reactions H2(v=0,2,4, or 6) + F2(v=0 or 6) → H+HF+F, 2HF, F2H+H, H2F+F, F2+2H, and H2+2F has been accomplished using Monte Carlo averaging over quasiclassical trajectories on a reasonable semiempirical potential-energy surface. The details of the dynamical mechanism of the reaction processes were investigated by examining geometrically restricted reaction paths and selected restricted initial states. Reaction cross sections have been computed and estimates of rate coefficients have been made. The computed thermal rates are many orders of magnitude lower than thermal collision frequencies. Reaction thresholds are lowered significantly for vibrationally excited hydrogen.