Journal
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
Volume 51, Issue 5, Pages 321-328Publisher
WILEY
DOI: 10.1002/kin.21255
Keywords
HEAT; NH3; SCTST; VPT2
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Funding
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-FG02-07ER15884]
- U.S. Air Force Office of Scientific Research [FA9550-16-1-0117]
- U.S. National Science Foundation [CHE-1748821]
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The reversible reaction NH3 + H H-2 + NH2, which plays an important role in NH3 fuel combustion, is studied with a theoretical approach that combines the high-accuracy extrapolated ab initio thermochemistry (HEAT) protocol with semiclassical transition state theory (SCTST). The calculated forward reaction is endothermic by 11.8 +/- 1 kJ/mol, in nearly perfect agreement with the active thermochemical tables (ATcT) value of 11.5 +/- 0.2 kJ/mol. Using this improved thermochemistry yields better rate constants, especially at low temperatures. Experimental rate constants available from 400 to 2000 K for the forward and reverse reaction pathways can be reproduced (within 20%) by the calculations from first principles.
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