Potential energy surface and wave packet calculations on the Li+HF->LiF+H reaction

In this work an analytic fit of previous ab initio points [Aguado, Suarez, and Paniagua, Chem. Phys. 201, 107 (1995)] on the potential energy surface of the LiFH system is presented and the reaction dynamics is studied using a time-dependent treatment based on local coordinates. Three-dimensional wave packet calculations performed for zero total angular momentum indicate that the reactivity for the HF reactant in its ground vibrational state is quite low, in contradiction with previous dynamical calculations using different potential energy surfaces. The differences with previous potential energy surfaces are further analyzed using a bidimensional approach. Finally, the effect of the initial vibrational excitation of the HF reactant on the reactivity is studied using the bidimensional approach. (C) 1997 American Institute of Physics.