H+H2 thermal reaction: a convergence of theory and experiment

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 corre...

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Veröffentlicht in:Physical review letters 2003-08, Vol.91 (6), p.063201-063201
Hauptverfasser: Mielke, Steven L, Peterson, Kirk A, Schwenke, David W, Garrett, Bruce C, Truhlar, Donald G, Michael, Joe V, Su, Meng-Chih, Sutherland, James W
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Sprache:eng
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Zusammenfassung: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.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.91.063201