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 |
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Hauptverfasser: | , , , , , , , |
Format: | Artikel |
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. |
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ISSN: | 0031-9007 1079-7114 |
DOI: | 10.1103/PhysRevLett.91.063201 |