Quantum dynamics of the H + O2 --> O + OH reaction on an accurate ab initio potential energy surface.
We report exact time-dependent and time-independent quantum mechanical studies of the title reaction on an accurate ab initio potential energy surface of Xu et al. (J. Chem. Phys. 2005, 122, 24305). The J = 0 reaction probabilities for several reactant states show sharp resonance structures superimposed on relatively low backgrounds, and they are remarkably different from existing quantum results on an earlier potential energy surface (DMBE-IV). The new findings reported here suggest that our current understanding of this important reaction might require significant revision.
Lin
Shi Ying
SY
Guo
Hua
H
Honvault
Pascal
P
Xie
Daiqian
D