Experimental and theoretical study of the Li+HF (v=1)→LiF+H reaction

Abstract

Laboratory angular distributions (LAB ADs) have been measured for the Li+HF (v=1, j=1) reaction in a crossed molecular beam experiment at the collision energies 0.231 eV and 0.416 eV and compared with the results of extensive quasi-classical trajectory (QCT) calculations performed on the most recent ab initio potential energy surface (PES) for this system. The calculations also include the collision energy dependence of the integral and differential cross sections in the range 0.025–0.5 eV (2.4–48.2 kJ mol−1). In particular, the total QCT integral reactive cross sections have been found to be in very good agreement with recent quantum mechanical (QM) calculations carried out on the same PES by Lara et al. (J. Chem. Phys., 1998, 109, 9391). In addition, the triple scattering angle–recoil velocity differential cross section has been calculated in order to simulate the experimental LAB AD. An excellent concordance between both sets of data has been found, indicating that the reaction of Li with HF in v=1 can be very well described by QCT calculations on the mentioned PES.