Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 147, Issue 15, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4986151
Keywords
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Funding
- U.S. Department of Energy, Office of Basic Energy Sciences [DE-FG02-07ER15884]
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Hydrogen abstraction from NH3 by OH to produce H2O and NH2-an important reaction in combustion of NH3 fuel-was studied with a theoretical approach that combines high level quantum chemistry and advanced chemical kinetics methods. Thermal rate constants calculated from first principles agree well (within 5%-20%) with available experimental data over a temperature range that extends from 200 to 2500 K. Quantum mechanical tunneling effects were found to be important; they lead to a decided curvature and non-Arrhenius behavior for the rate constant. Published by AIP Publishing.
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