Stereodynamics studies of the Sr plus HF reaction using time-dependent quantum wave packet method

A time-dependent wave packet calculation is carried out for the Sr + HF rea ction in three dimensions. The effects of the reagent initial excitation on the total reaction probabilities (final states summed) as a function of co llision energy are studied for the upsilon = 0, 1 and j < 20 states of HF. It is found that the vibrational excitation can enhance effectively the Sr + HF reaction. A detailed study on steric effects for the reaction at zero total angular momentum is also performed. The calculated results show that the F side of the HF molecule is the most favorite side for reactive attack s and the reactivity strongly depends on the attack angle. (C) 2000 Publish ed by Elsevier Science B.V.