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H+H2 thermal reaction: a convergence of theory and experiment
Steven L Mielke1, Kirk A Peterson, David W Schwenke
1Pacific Northwest National Laboratory, Richland, Washington 99352-1793, USA.
Physical Review Letters
|August 26, 2003
Abstract:
New experimental and theoretical rate constants for two isotopologs of the simplest chemical reaction, H+H2-->H2+H, are presented. The theoretical results are obtained using accurate quantum dynamics with a converged Born-Oppenheimer potential energy surface and include non-Born-Oppenheimer corrections. The new experiments are carried out using a shock tube and complement earlier investigations over a very large T range, 167 to 2112 K. Experiment and theory now agree perfectly, within experimental error, bringing this 75-year-old scientific problem to completion.