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19 April 2024

» pubmed » pmid12935072

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H+H2 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 Sutherl ;
Date:	8 Aug 2003
Journal:	Phys Rev Lett, 91 (6), 063201
Abstract:	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.
Source:	PubMed, pmid12935072
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