New experimental and theoretical rate constants for two isotopologs of the simplest chemical reaction, D+H2 HD +H, and H + D2 HD + D, are presented. The experiments are carried out using a shock tube and complement earlier investigations over a very large temperature range, 167 to 2112 K. The theoretical results are obtained using accurate quantum dynamics with a converged Born-Oppenheimer potential energy surface and non-Born-Oppenheimer corrections. Experiment and theory now agree perfecty, within experimental error, bringing to completion this seventy-five year old scientific problem.
Revised: April 7, 2011 |
Published: August 8, 2003
Citation
Mielke S.L., K.A. Peterson, D. Schwenke, B.C. Garrett, D.G. Truhlar, J.V. Michael, and M. Su, et al. 2003.H + H2 thermal reaction: A convergence of theory and experiment.Physical Review Letters 91, no. 6:Art. No. 063201.PNNL-SA-37762.