Journal
PROCEEDINGS OF THE COMBUSTION INSTITUTE
Volume 36, Issue 1, Pages 169-177Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.proci.2016.06.021
Keywords
Hydrocarbon peroxy radicals; Aromatic radicals; Recombination reactions; Quantum chemical calculations; Variable reaction coordinate transition state theory
Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-AC02-06CH11357]
- National Natural Science Foundation of China [21303173, 51376170]
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The addition of molecular oxygen to hydrocarbon radicals yields peroxy radicals (ROO), which are cru-cial species in both atmospheric and combustion chemistry. For aromatic radicals there is little known about the recombination kinetics, especially for the high temperatures of relevance to combustion. Here, we have employed direct CASPT2 based variable reaction coordinate transition state theory to predict the high pressure recombination rates for four prototypical aromatic hydrocarbon radicals: phenyl, benzyl, 1-naphthyl, and 2-naphthyl. The variation in the predicted rates is discussed in relation to their molecular structure. The predicted rate coefficients are in reasonably satisfactory agreement with the limited experimental data and are expected to find utility in chemical modeling studies of PAH growth and oxidation. (C) 2016 by The Combustion Institute. Published by Elsevier Inc.
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