@article{da9c8afe3a1645c08a6fe17cce9dca22,
title = "Ab initio and transition state theory study of the OH + HO2 → H2O + O2(3Σg−)/O2(1Δg) reactions: yield and role of O2(1Δg) in H2O2 decomposition and in combustion of H2",
abstract = "Reactions of hydroxyl (OH) and hydroperoxyl (HO2) are important for governing the reactivity of combustion systems. We performed post-CCSD(T) ab initio calculations at the W3X-L//CCSD = FC/cc-pVTZ level to explore the triplet ground-state and singlet excited-state potential energy surfaces of the OH + HO2 → H2O + O2(3Σg−)/O2(1Δg) reactions. Using microcanonical and multistructural canonical transition state theories, we calculated the rate constant for the triplet and singlet channels over the temperature range 200–2500 K, represented by k(T) = 3.08 × 1012T0.07 exp(1151/RT) + 8.00 × 1012T0.32 exp(−6896/RT) and k(T) = 2.14 × 106T1.65 exp(−2180/RT) in cm3 mol−1 s−1, respectively. The branching ratios show that the yield of singlet excited oxygen is small (",
author = "{Monge Palacios}, Manuel and Mani Sarathy",
note = "KAUST Repository Item: Exported on 2020-04-23 Acknowledged KAUST grant number(s): OSR-2016-CRG5-3022 Acknowledgements: This work was supported by King Abdullah University of Science and Technology (KAUST), Office of Sponsored Research (OSR) under Award No. OSR-2016-CRG5-3022. The part of this work performed at the University of Missouri-Columbia, United States, was sponsored under grant number W911NF-14-1-0359 (U. S. Army Research Office). We thank the resources of the Supercomputing Laboratory at KAUST and the “Centro Extreme{\~n}o de Investigaci{\'o}n, Innovaci{\'o}n Tecnol{\'o}gica y Supercomputaci{\'o}n (CENITS)”, Spain, for use of Lusitania supercomputer resources. We also acknowledge Prof. Donald L. Thompson for his valuable comments.",
year = "2018",
doi = "10.1039/c7cp05850k",
language = "English (US)",
volume = "20",
pages = "4478--4489",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "6",
}