Time-dependent quantum mechanical calculations on H+O2 for total angular momentum J>0 II: On the importance of Coriolis coupling

Abstract

The H+O2→OH+O reaction has been studied for total angular momentum J>0 with a time-dependent wave packet method using the Coriolis coupled method of Goldfield and Gray [E. M. Goldfield and S. K. Gray, Comp. Phys. Commun. 98, 1 (1996)] on parallel computers. Helicity conserving (HC) and coupled channel (CC) calculations were performed for J=1, J=2, J=5, and J=10 using two different embeddings for the body fixed coordinate system to investigate the importance of Coriolis coupling for this reactive system. If the H–O2 distance is taken to be the z axis of the coordinate system, we find poor agreement between the HC and the CC calculations for J>2. When the O2 bond is taken to be the z axis, we find good agreement between the CC and HC calculations at low J. For higher J the agreement gets progressively worse, especially at higher energies. We can explain these results using a classical model from a previous paper on H+O2 [A. J. H. M. Meijer and E. M. Goldfield, J. Chem. Phys. 108, 5404 (1998)].