State-to-state dynamics of H + O2 reaction, evidence for nonstatistical behavior

J Am Chem Soc. 2008 Nov 12;130(45):14962-3. doi: 10.1021/ja8068616. Epub 2008 Oct 16.

Abstract

Converged differential and integral cross sections are reported for the H + O2 --> OH + O reaction on an improved potential energy surface of HO2(X2A'') using a dynamically exact quantum wave packet method and Gaussian weighted quasi-classical trajectory method. The complex-forming mechanism is confirmed by strong forward and backward scattering peaks and by highly inverted OH rotational state distributions. Both the quantum and classical results provide strong evidence for nonstatistical behavior in this important reaction.