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Title: Nascent energy distribution of the Criegee intermediate CH 2OO from direct dynamics calculations of primary ozonide dissociation

Abstract

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-C 2H 4O 3, 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 (H 2COO) and formaldehyde (H 2CO). 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,more » 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.« less

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [2]; ORCiD logo [3]
  1. Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Stuttgarg, Stuttgart (Germany)
  2. Texas Tech Univ., Lubbock, TX (United States)
  3. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division; National Science Foundation (NSF); Air Force Research Laboratory (AFRL), Air Force Office of Scientific Research (AFOSR); USDOE
OSTI Identifier:
1461495
Alternate Identifier(s):
OSTI ID: 1436013
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 17; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Pfeifle, Mark, Ma, Yong -Tao, Jasper, Ahren W., Harding, Lawrence B., Hase, William L., and Klippenstein, Stephen J. Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation. United States: N. p., 2018. Web. doi:10.1063/1.5028117.
Pfeifle, Mark, Ma, Yong -Tao, Jasper, Ahren W., Harding, Lawrence B., Hase, William L., & Klippenstein, Stephen J. Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation. United States. doi:10.1063/1.5028117.
Pfeifle, Mark, Ma, Yong -Tao, Jasper, Ahren W., Harding, Lawrence B., Hase, William L., and Klippenstein, Stephen J. Fri . "Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation". United States. doi:10.1063/1.5028117. https://www.osti.gov/servlets/purl/1461495.
@article{osti_1461495,
title = {Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation},
author = {Pfeifle, Mark and Ma, Yong -Tao and Jasper, Ahren W. and Harding, Lawrence B. and Hase, William L. and Klippenstein, Stephen J.},
abstractNote = {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.},
doi = {10.1063/1.5028117},
journal = {Journal of Chemical Physics},
number = 17,
volume = 148,
place = {United States},
year = {2018},
month = {5}
}

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  • Taatjes, Craig A.; Shallcross, Dudley E.; Percival, Carl J.
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 5
  • DOI: 10.1039/c3cp52842a

The Ethene−Ozone Reaction in the Gas Phase
journal, August 1998

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  • The Journal of Physical Chemistry A, Vol. 102, Issue 34
  • DOI: 10.1021/jp981264z

Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
journal, May 2007


Towards a quantitative understanding of the role of non-Boltzmann reactant distributions in low temperature oxidation
journal, January 2015

  • Burke, Michael P.; Goldsmith, C. Franklin; Georgievskii, Yuri
  • Proceedings of the Combustion Institute, Vol. 35, Issue 1
  • DOI: 10.1016/j.proci.2014.05.118

Perspective: Spectroscopy and kinetics of small gaseous Criegee intermediates
journal, July 2015

  • Lee, Yuan-Pern
  • The Journal of Chemical Physics, Vol. 143, Issue 2
  • DOI: 10.1063/1.4923165

Direct Dynamics Simulation of the Lifetime of Trimethylene
journal, January 1996

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  • Journal of the American Chemical Society, Vol. 118, Issue 41
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The Reaction of CH 2 (X 3 B 1 ) with O 2 (X 3 ):  A Theoretical CASSCF/CASPT2 Investigation
journal, March 2002

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  • The Journal of Physical Chemistry A, Vol. 106, Issue 9
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Use of a single trajectory to study product energy partitioning in unimolecular dissociation: Mass effects for halogenated alkanes
journal, February 2006

  • Sun, Lipeng; Park, Kyoyeon; Song, Kihyung
  • The Journal of Chemical Physics, Vol. 124, Issue 6
  • DOI: 10.1063/1.2166236

“Third-Body” collision efficiencies for combustion modeling: Hydrocarbons in atomic and diatomic baths
journal, January 2015

  • Jasper, Ahren W.; Oana, C. Melania; Miller, James A.
  • Proceedings of the Combustion Institute, Vol. 35, Issue 1
  • DOI: 10.1016/j.proci.2014.05.105

Infrared Absorption Spectrum of the Simplest Criegee Intermediate CH2OO
journal, April 2013


Mechanisms of gas-phase and liquid-phase ozonolysis
journal, November 1978

  • Harding, Lawrence B.; Goddard, William A.
  • Journal of the American Chemical Society, Vol. 100, Issue 23
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Communication: Determination of the molecular structure of the simplest Criegee intermediate CH 2 OO
journal, September 2013

  • Nakajima, Masakazu; Endo, Yasuki
  • The Journal of Chemical Physics, Vol. 139, Issue 10
  • DOI: 10.1063/1.4821165

Decomposition pathways of the excited Criegee intermediates in the ozonolysis of simple alkenes
journal, January 1991


Atmospheric Degradation of Volatile Organic Compounds
journal, December 2003

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  • Chemical Reviews, Vol. 103, Issue 12
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Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives
journal, November 2007

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  • Journal of Chemical Theory and Computation, Vol. 4, Issue 1
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Chemistry of secondary organic aerosol: Formation and evolution of low-volatility organics in the atmosphere
journal, May 2008


Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988


From the Time-Dependent, Multiple-Well Master Equation to Phenomenological Rate Coefficients
journal, October 2002

  • Klippenstein, Stephen J.; Miller, James A.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 40
  • DOI: 10.1021/jp021175t