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 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.
Mielke
Steven L
SL
Pacific Northwest National Laboratory, Richland, Washington 99352-1793, USA.
Peterson
Kirk A
KA
Schwenke
David W
DW
Garrett
Bruce C
BC
Truhlar
Donald G
DG
Michael
Joe V
JV
Su
Meng-Chih
MC
Sutherland
James W
JW