Competing Dynamical Mechanisms in Inelastic Collisions of H + HF.

Abstract

The dynamics of inelastic collisions between HF and H has been investigated in detail by means of time-independent quantum mechanical calculations on the LWA-78 potential energy surface ( Li , G. ; et al. J. Chem. Phys. 2007 , 127 , 174302 ). Reaction probabilities, differential cross sections, and three-vector correlations have been calculated and analyzed. Our results show that there are two competing collision mechanisms that correlate with low and high impact parameters and show very different stereodynamical preferences. The mechanism promoted by high impact parameters is the only one present at low collision energies. We also observe the presence of an apparent threshold in the inelastic cross section for relatively high initial HF rotational quantum numbers, which is associated with the larger energy difference between adjacent rotational quantum states with increasing rotation.