Quasiclassical trajectory study of the Li+HF(v=0)→LiF+H reaction

Quasi-classical trajectory (QCT) calculations for the Li+HF(v=0, j)→LiF+H reaction have been performed on a recent ab initio potential energy surface (PES). Integral and differential cross-sections, as well as angle–velocity polar maps, have been calculated at the collision energies and initial rotational states of HF(v=0, j=0–3) relevant to the experiment of Becker et al. (J. Chem. Phys. 73 (1980) 2833). With these theoretical results, the laboratory angular distributions (LAB-AD) have been simulated and compared with experiment. The main features of the experimental LAB-AD and energy-dependent cross-section are qualitatively reproduced. In addition, the QCT total reaction cross-section as a function of the collision energy is compared with an approximate quantum mechanical calculation on the same PES.