Angular distributions for the F+H(2)-->HF+H reaction: the role of the F spin-orbit excited state and comparison with molecular beam experiments

We report quantum mechanical calculations of center-of-mass differential cross sections (DCS) for the F+H(2)-->HF+H reaction performed on the multistate Alexander-Stark-Werner (ASW)] potential energy surfaces (PES) that describe the open-shell character of this reaction. For comparison, we repeat single-state calculations with the Stark-Werner (SW) and Hartke-Stark-Werner (HSW) PESs. The ASW DCSs differ from those predicted for the SW and HSW PES in the backward direction. These differences arise from nonadiabatic coupling between several electronic states. The DCSs are then used in forward simulations of the laboratory-frame angular distributions (ADs) measured by Lee, Neumark, and co-workers J. Chem. Phys. 82, 3045 (1985)]. The simulations are scaled to match experiment over the range 12 degrees