QUANTUM STUDY OF THE LI+HF-]LIF+H REACTION

In this work we present a new global fit for the potential energy surf ace of the LiFH system. This fit is an improvement of a recently publi shed one [Aguado et al., J. Chem. Phys. 106, 1013 (1997)] for which mo re ab initio points have been calculated (from 644 to 2323). The react ion dynamics is studied using a time dependent treatment in reactant J acobi coordinates in a body-fixed frame in which the internal coordina tes are represented on a grid while Eulerian angles are described in a basis set. The centrifugal sudden approach is tested for total angula r momentum J=5 and used to calculate the reaction cross section. The r eaction cross section shows oscillations as a function of kinetic ener gy. This is a consequence of strong interference effects between react ant and product channels and is in agreement with the recent experimen tal data. (C) 1997 American Institute of Physics. [S0021-9606(97)00547 -3].