Abstract
Owing to importance in combustion processes, O2-loss and 1, 6-H-shift in cis-2-butene-1-peroxy radical have been investigated. Energies for these processes and the barrier height of the latter are computed using the diffusion Monte Carlo (DMC) method. The DMC energy for the 1, 6-H-shift was determined to be 4.56 ± 0.19 kcal/mol with barrier height of 26.79 ± 0.20 kcal/mol. The energy for O2-loss was found to be 14.93 ± 0.24 kcal/mol. Quantitative differences between the findings of the present study and previous CBS-QB3 results indicate a discrepancy between high-level methods for the resonance-stabilized radicals. Further study is needed to identify the origin of these differences.
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Acknowledgments
W.A.L. was supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division of the US Department of Energy, under Contract No. DE-AC03-76F00098. This research used computational resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231.
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Dedicated to Professor Thom Dunning and published as part of the special collection of articles celebrating his career upon his retirement.
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Wang, Z., Zubarev, D.Y. & Lester, W.A. Quantum Monte Carlo investigation of the H-shift and O2-loss channels of cis-2-butene-1-peroxy radical. Theor Chem Acc 133, 1541 (2014). https://doi.org/10.1007/s00214-014-1541-2
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DOI: https://doi.org/10.1007/s00214-014-1541-2