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 scienti?c problem to completion.
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-43383.doi:10.1103/PhysRevLett.91.063201