Quantum dynamics of the three-dimensional Li+HF reaction: The bending corrected rotating nonlinear model

Abstract

The reaction Li+HF→LiF+H is studied using three-dimensional quantum reactive scattering theory. The rotational and bending motions are treated using the bending corrected rotating nonlinear model (BCRNM) developed in the body of this paper. Reaction probabilities and total reaction cross sections are calculated for energies up to 1 eV. Reaction cross sections are compared with experimental results at 0.38 and 0.63 eV. Results are in excellent agreement with experiment at the lower energy. We calculate a total reaction cross section σ of 0.72 Å2 vs the measured value of 0.80 Å2. At the higher energy, the BCRNM overestimates the cross section: We calculate σ=2.46 Å2, while the experimental value is σ=0.97 Å2.