Isotope effects on product polarization and reaction mechanism in the Li + HF(v = 0, j = 0) → LiF + H reaction

Abstract

Isotope effects on product polarization and reaction mechanism in the title reaction and its isotopic variants are investigated by employing the quasiclassical trajectory method. At a collision energy of 363meV, the calculated differential cross sections display a strongly forward scattering in the Li+HF(v=0,j=0)→LiF+H reaction, but both the forward and sideways scatterings in the Li+DF(v=0,j=0)→LiF+D and Li+TF(v=0,j=0)→LiF+T reactions. Analysis of trajectories propagation along the time reveals that the Li+HF and Li+DF reactions proceed predominantly by the direct reaction mechanism. This is consistent with the experimental results of Becker et al. however, the Li+TF reaction undergoes both the direct and indirect reaction mechanisms. The product polarization shows a monotonically decreasing behavior with increasing the mass of the hydrogen isotopes.