[Formula presented] Thermal Reaction: A Convergence of Theory and Experiment

Steven L. Mielke, Kirk A. Peterson, David W. Schwenke, Bruce C. Garrett, Donald G. Truhlar, Joe V. Michael, Meng Chih Su, James W. Sutherland

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Abstract

New experimental and theoretical rate constants for two isotopologs of the simplest chemical reaction, [Formula presented], 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 [Formula presented] range, 167 to 2112 K. Experiment and theory now agree perfectly, within experimental error, bringing this 75-year-old scientific problem to completion.

Original languageEnglish (US)
JournalPhysical Review Letters
Volume91
Issue number6
DOIs
StatePublished - Aug 7 2003

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    Mielke, S. L., Peterson, K. A., Schwenke, D. W., Garrett, B. C., Truhlar, D. G., Michael, J. V., Su, M. C., & Sutherland, J. W. (2003). [Formula presented] Thermal Reaction: A Convergence of Theory and Experiment. Physical Review Letters, 91(6). https://doi.org/10.1103/PhysRevLett.91.063201