Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation

Pfeifle, Mark; Ma, Yong -Tao; Jasper, Ahren W.; Harding, Lawrence B.; Hase, William L.; Klippenstein, Stephen J.

doi:10.1063/1.5028117

Title: Nascent energy distribution of the Criegee intermediate CH₂OO from direct dynamics calculations of primary ozonide dissociation

Journal Article · 03 May 2018 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5028117 · OSTI ID:1461495

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Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Stuttgarg, Stuttgart (Germany)
Texas Tech Univ., Lubbock, TX (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Here, ozonolysis produces chemically activated carbonyl oxides (Criegee intermediates, CIs) that are either stabilized or decompose directly. This branching has an important impact on atmospheric chemistry. Prior theoretical studies have employed statistical models for energy partitioning to the CI arising from dissociation of the initially formed primary ozonide (POZ). Here, we used direct dynamics simulations to explore this partitioning for decomposition of c-C₂H₄O₃, the POZ in ethylene ozonolysis. A priori estimates for the overall stabilization probability were then obtained by coupling the direct dynamics results with master equation simulations. Trajectories were initiated at the concerted cycloreversion transition state, as well as the second transition state of a stepwise dissociation pathway, both leading to a CI (H₂COO) and formaldehyde (H₂CO). The resulting CI energy distributions were incorporated in master equation simulations of CI decomposition to obtain channel-specific stabilized CI (sCI) yields. Master equation simulations of POZ formation and decomposition, based on newhigh-level electronic structure calculations, were used to predict yields for the different POZ decomposition channels. A non-negligible contribution of stepwise POZ dissociation was found, and new mechanistic aspects of this pathway were elucidated. By combining the trajectory-based channel-specific sCI yields with the channel branching fractions, an overall sCI yield of (48 +/- 5)% was obtained. Non-statistical energy release was shown to measurably affect sCI formation, with statistical models predicting significantly lower overall sCI yields (~30%). Within the range of experimental literature values (35%-54%), our trajectory-based calculations favor those clustered at the upper end of the spectrum. Published by AIP Publishing.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: Air Force Research Laboratory (AFRL), Air Force Office of Scientific Research (AFOSR); National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1461495

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 17 Vol. 148; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Kinetics of the reaction of the simplest Criegee intermediate with ammonia: a combination of experiment and theory Liu, Yiqiang; Yin, Cangtao; Smith, Mica C. Physical Chemistry Chemical Physics, Vol. 20, Issue 47 https://doi.org/10.1039/c8cp05920a	journal	January 2018
Identification of the Criegee intermediate reaction network in ethylene ozonolysis: impact on energy conversion strategies and atmospheric chemistry Rousso, Aric C.; Hansen, Nils; Jasper, Ahren W. Physical Chemistry Chemical Physics, Vol. 21, Issue 14 https://doi.org/10.1039/c9cp00473d	journal	January 2019
Calculation of the absolute photoionization cross-sections for C1–C4 Criegee intermediates and vinyl hydroperoxides Huang, Can; Yang, Bin; Zhang, Feng The Journal of Chemical Physics, Vol. 150, Issue 16 https://doi.org/10.1063/1.5088408	journal	April 2019
Unimolecular decay dynamics of Criegee intermediates: Energy-resolved rates, thermal rates, and their atmospheric impact Stephenson, Thomas A.; Lester, Marsha I. International Reviews in Physical Chemistry, Vol. 39, Issue 1 https://doi.org/10.1080/0144235x.2020.1688530	journal	December 2019

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Title: Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation

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Title: Nascent energy distribution of the Criegee intermediate CH₂OO from direct dynamics calculations of primary ozonide dissociation