Quasiclassical trajectory study of the Li+HF(υ=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. (C) 1999 Elsevier Science B.V. All rights reserved.