next up previous
Next: Introduction

Time-dependent quantum mechanical calculations on H + O2 for total angular momentum J > 0

Anthony J. H. M. Meijer and Evelyn M. Goldfield

February 20, 1998


Dept. of Chemistry, Wayne State University, Detroit MI, 48202

Abstract:

The H + O2 $\longrightarrow$ 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 $\bbox{J}$ onto the body-fixed z-axis for the J>0 calculations. We conclude that the reaction probabilty is a strong function of $\Omega $. If $\Omega = 0$ for J>0, collision geometries are accessible that lead to an enhanced reaction probability.



 
next up previous
Next: Introduction
Anthony J. H. M. Meijer
1998-02-20