Exact reaction dynamics by the hyperquantization algorithm: integral and differential cross sections for F+H2, including long-range and spin-orbit effects.

We present in this article a theoretical investigation of the dynamics of the prototypical exchange reaction F + H-2 --> HF + H applying an exact quantum mechanical method, the hyperquantization algorithm, which exploits discrete analogs of hyperspherical harmonics and whose accuracy is tested for both differential and integral cross sections. The calculations employ the potential energy surface by Stark and Werner (SW PES), both in its original version and in two new versions, properly adapted to include the effects of the long-range interaction in the reactants valley and also those due to the spin orbit interaction . The features of the potential surfaces in the entrance channel have been modeled according to experimental information coming from total cross section measurements carried out in our laboratory. The effect of the modications of the ground surface due to spin orbit interaction is also discussed and perspectives for future improvements are pointed out, the main indication being that the effective reaction barrier appears to be lower with respect to that of the SW PES.