Journal of Chemical Physics, Vol.108, No.13, 5404-5413, 1998
Time-dependent quantum mechanical calculations on H+O-2 for total angular momentum J > 0
The H+O-2-->OH+O reaction has been studied with a time-dependent wave packet method for total angular momentum J=0, 1, 2, and 5, using the Coriolis coupled method [E. M. Goldfield and S. K. Gray, Comp. Phys. Commun. 98, 1 (1996)] on parallel computers. We find that at higher energies the total reaction probability decreases by a factor of 2 in going from a J=0 calculation to a J=1 calculation. The effect for higher J with respect to J=1 is less dramatic. We investigated the decrease in reaction probability for J>0 by examining the different initial conditions with respect to Omega, the projection of J onto the body-fixed z axis for the J>0 calculations. We conclude that the reaction probability is a strong function of Omega. If Omega=0 for J>0, collision geometries are accessible that lead to an enhanced reaction probability.
Keywords:DISCRETE VARIABLE REPRESENTATION;UNIMOLECULAR DISSOCIATION HO2->H+O-2;POTENTIAL-ENERGY SURFACE;WAVE PACKET PROPAGATION;HIGH COLLISION ENERGIES;MATRIX KOHN METHOD;ZERO-POINT ENERGY;REACTIVE SCATTERING;SHOCK-TUBE;TRAJECTORY CALCULATIONS