A quasiclassical trajectory study of the F+HH⇄FH+H reaction

Abstract

A detailed forward and reverse quasiclassical trajectory computation for the FHH reaction is presented. An adiabatic analysis of the results shows that to a large extent the differences between HF(v=3) and HF(v=2) product distributions are due to the existence of an exit channel adiabatic barrier for the v=3 state. A sideways peak in the angular distribution for HF(v=2, j) is found in the reverse quasiclassical computation. Total cross sections computed from reverse quasiclassical trajectories are in good agreement with the quantal lin reactive infinite order sudden approximation. We conclude that many of the discrepancies between forward quasiclassical results and quantal computations are not due to quantal resonances but rather to the large boxing of vibrational states.