TIME-DEPENDENT (WAVEPACKET) QUANTUM APPROACH TO REACTIVE SCATTERING - VIBRATIONALLY RESOLVED REACTION PROBABILITIES FOR F+H2-]HF+H

We present total and vibrationally resolved reactive scattering probabilities for the F+H2→HF(νf)+H reaction in three dimensions, for J=0, obtained using a fully quantal wavepacket method. The wavepacket propagation is done with an inelastic scattering method, using the Jacobi coordinates of the initial arrangement and a complex absorbing potential in the product (HF+H) arrangement. The complex absorbing potential alleviates having to propagate the packet a large distance out into the product arrangement, but precludes obtaining rotationally resolved probabilities. However, one does not have to propagate so far to obtain vibrationally resolved reaction probabilities. Results for a range of total energies are obtained in a single wavepacket propagation. Results are compared with those of Bacic, Kress, Parker and Pack using a time-independent method. © 1990.