Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Nascent energy distribution of the Criegee intermediate CH2OO 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-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 ofmore » (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]
+ Show Author Affiliations
  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 Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF); Air Force Research Laboratory (AFRL), Air Force Office of Scientific Research (AFOSR)
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.
Copy to clipboard
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. https://doi.org/10.1063/1.5028117
Copy to clipboard
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. https://doi.org/10.1063/1.5028117. https://www.osti.gov/servlets/purl/1461495.
Copy to clipboard
@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 = {Fri May 04 00:00:00 EDT 2018},
month = {Fri May 04 00:00:00 EDT 2018}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.5028117
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 33 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

1,3-Cycloaddition of Ozone to Ethylene, Benzene, and Phenol:  A Comparative ab Initio Study
journal, September 2003

  • Hendrickx, Marc F. A.; Vinckier, Chris
  • The Journal of Physical Chemistry A, Vol. 107, Issue 38
  • DOI: 10.1021/jp034541x

OH and HO 2 concentrations, sources, and loss rates during the Southern Oxidants Study in Nashville, Tennessee, summer 1999
journal, January 2003

Critical Properties and Vapor Pressures of Some Ethers and Heterocyclic Compounds.
journal, January 1956

  • Kobe, K. A.; Ravicz, A. E.; Vohra, S. P.
  • Industrial & Engineering Chemistry Chemical & Engineering Data Series, Vol. 1, Issue 1
  • DOI: 10.1021/i460001a010

Energy disposal in unimolecular elimination reactions
journal, November 1980

Absolute Ultraviolet Absorption Spectrum of a Criegee Intermediate CH 2 OO
journal, November 2013

  • Sheps, Leonid
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 24
  • DOI: 10.1021/jz402191w

A classical trajectory study of the F+C 2 H 4 →C 2 H 4 F→H+C 2 H 3 F reaction dynamics
journal, September 1981

  • Hase, William L.; Bhalla, Kailash C.
  • The Journal of Chemical Physics, Vol. 75, Issue 6
  • DOI: 10.1063/1.442353

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species
journal, August 2017

  • Klippenstein, Stephen J.; Harding, Lawrence B.; Ruscic, Branko
  • The Journal of Physical Chemistry A, Vol. 121, Issue 35
  • DOI: 10.1021/acs.jpca.7b05945

Analytic CCSD(T) second derivatives
journal, September 1997

Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry: Supplement III. IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry
journal, April 1989

  • Atkinson, R.; Baulch, D. L.; Cox, R. A.
  • Journal of Physical and Chemical Reference Data, Vol. 18, Issue 2
  • DOI: 10.1063/1.555832

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

  • Vosko, S. H.; Wilk, L.; Nusair, M.
  • Canadian Journal of Physics, Vol. 58, Issue 8
  • DOI: 10.1139/p80-159

A FT IR study of a transitory product in the gas-phase ozone-ethylene reaction
journal, April 1981

  • Niki, H.; Maker, P. D.; Savage, C. M.
  • The Journal of Physical Chemistry, Vol. 85, Issue 8
  • DOI: 10.1021/j150608a020

Ultraviolet Spectrum and Photochemistry of the Simplest Criegee Intermediate CH 2 OO
journal, December 2012

  • Beames, Joseph M.; Liu, Fang; Lu, Lu
  • Journal of the American Chemical Society, Vol. 134, Issue 49
  • DOI: 10.1021/ja310603j

Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis
journal, May 2015

  • Nguyen, Thanh Lam; Lee, Hyunwoo; Matthews, Devin A.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 22
  • DOI: 10.1021/acs.jpca.5b02088

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone
journal, May 2009

  • Zhao, Yan; Tishchenko, Oksana; Gour, Jeffrey R.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 19
  • DOI: 10.1021/jp811054n

Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials
journal, January 2014

Deep tunneling in the unimolecular decay of CH 3 CHOO Criegee intermediates to OH radical products
journal, December 2016

  • Fang, Yi; Liu, Fang; Barber, Victoria P.
  • The Journal of Chemical Physics, Vol. 145, Issue 23
  • DOI: 10.1063/1.4972015

Kinetic and Theoretical Investigation of the Gas-Phase Ozonolysis of Isoprene:  Carbonyl Oxides as an Important Source for OH Radicals in the Atmosphere
journal, August 1997

  • Gutbrod, Roland; Kraka, Elfi; Schindler, Ralph N.
  • Journal of the American Chemical Society, Vol. 119, Issue 31
  • DOI: 10.1021/ja970050c

Gas-phase oxidation of sulfur dioxide in the ozone-olefin reactions
journal, September 1984

  • Hatakeyama, Shiro; Kobayashi, Hiroshi; Akimoto, Hajime
  • The Journal of Physical Chemistry, Vol. 88, Issue 20
  • DOI: 10.1021/j150664a058

Zero-Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances To Dissociate Correctly
journal, January 2016

Kinetics of elementary reactions in low-temperature autoignition chemistry
journal, August 2011

  • Zádor, Judit; Taatjes, Craig A.; Fernandes, Ravi X.
  • Progress in Energy and Combustion Science, Vol. 37, Issue 4
  • DOI: 10.1016/j.pecs.2010.06.006

Rate Constants for the Reaction of Ozone with Olefins In the Gas Phase
journal, November 1974

  • Japar, S. M.; Wu, C. H.; Nikl, H.
  • The Journal of Physical Chemistry, Vol. 78, Issue 23
  • DOI: 10.1021/j150671a003

High reactivity of hexafluoro acetone toward criegee intermediates in the gas‐phase ozonolysis of simple alkenes
journal, January 1999

Do highly excited reactive polyatomic molecules behave ergodically?
journal, May 1979

  • Oref, Izhack; Rabinovitch, B. Seymour
  • Accounts of Chemical Research, Vol. 12, Issue 5
  • DOI: 10.1021/ar50137a002

MRCISD Studies of the Dissociation of Vinylhydroperoxide, CH 2 CHOOH: There Is a Saddle Point
journal, May 2012

  • Kurtén, Theo; Donahue, Neil M.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 25
  • DOI: 10.1021/jp302511a

Ab initio direct dynamics trajectory simulation of C2H5F→C2H4+HF product energy partitioning
journal, November 2004

  • Sun, Lipeng; Hase, William L.
  • The Journal of Chemical Physics, Vol. 121, Issue 18
  • DOI: 10.1063/1.1799573

The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH 2 and other molecular effects
journal, April 1986

  • Handy, Nicholas C.; Yamaguchi, Yukio; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 84, Issue 8
  • DOI: 10.1063/1.450020

Mechanism of the ozone-ethene reaction in dilute N2/O2 mixtures near 1-atm pressure
journal, August 1981

  • Kan, Charles S.; Su, Fu; Calvert, Jack G.
  • The Journal of Physical Chemistry, Vol. 85, Issue 16
  • DOI: 10.1021/j150616a013

Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution 0.25 cm−1 and new assignments of bands 2ν9 and ν5
journal, June 2015

  • Huang, Yu-Hsuan; Li, Jun; Guo, Hua
  • The Journal of Chemical Physics, Vol. 142, Issue 21
  • DOI: 10.1063/1.4921731

High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
journal, August 2006

  • Bomble, Yannick J.; Vázquez, Juana; Kállay, Mihály
  • The Journal of Chemical Physics, Vol. 125, Issue 6
  • DOI: 10.1063/1.2206789

Rate constants for the reactions of ozone with ethene and propene, from 235.0 to 362.0.deg.K
journal, October 1974

  • Herron, John T.; Huie, Robert E.
  • The Journal of Physical Chemistry, Vol. 78, Issue 21
  • DOI: 10.1021/j100614a004

Rate constants for the gas-phase reactions of O3 with selected organics at 296 K
journal, January 1982

  • Atkinson, Roger; Aschmann, Sara M.; Fitz, Dennis R.
  • International Journal of Chemical Kinetics, Vol. 14, Issue 1
  • DOI: 10.1002/kin.550140103

Multireference Nature of Chemistry: The Coupled-Cluster View
journal, December 2011

  • Lyakh, Dmitry I.; Musiał, Monika; Lotrich, Victor F.
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr2001417

Mechanism of OH formation from ozonolysis of isoprene: kinetics and product yields
journal, May 2002

Kinetics of gas-phase reactions of ozone with some olefins
journal, October 1973

  • Stedman D. H., ; Wu, C. H.; Niki, H.
  • The Journal of Physical Chemistry, Vol. 77, Issue 21
  • DOI: 10.1021/j100907a004

Post-transition state dynamics for propene ozonolysis: Intramolecular and unimolecular dynamics of molozonide
journal, July 2006

  • Vayner, Grigoriy; Addepalli, Srirangam V.; Song, Kihyung
  • The Journal of Chemical Physics, Vol. 125, Issue 1
  • DOI: 10.1063/1.2206785

Collisional deactivation of vibrationally highly excited polyatomic molecules. II. Direct observations for excited toluene
journal, June 1983

  • Hippler, H.; Troe, J.; Wendelken, H. J.
  • The Journal of Chemical Physics, Vol. 78, Issue 11
  • DOI: 10.1063/1.444670

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
journal, March 2014

  • Lourderaj, Upakarasamy; Sun, Rui; Kohale, Swapnil C.
  • Computer Physics Communications, Vol. 185, Issue 3
  • DOI: 10.1016/j.cpc.2013.11.011

Reactions of ozone with olefins: Ethylene, allene, 1,3-butadiene, andtrans- 1,3-pentadiene
journal, October 1984

  • Bahta, Abraha; Simonaitis, R.; Heicklen, Julian
  • International Journal of Chemical Kinetics, Vol. 16, Issue 10
  • DOI: 10.1002/kin.550161006

Active Thermochemical Tables: thermochemistry for the 21st century
journal, January 2005

  • Ruscic, Branko; Pinzon, Reinhardt E.; Laszewski, Gregor von
  • Journal of Physics: Conference Series, Vol. 16
  • DOI: 10.1088/1742-6596/16/1/078

Arrhenius constants for the reactions of ozone with ethylene and acetylene
journal, March 1969

Force constants for polar substances: Their prediction from critical properties
journal, March 1964

Decomposition modes of dioxirane, methyldioxirane and dimethyldioxirane — a CCSD(T), MR-AQCC and DFT investigation
journal, July 1998

Adventures in ozoneland: down the rabbit-hole
journal, January 2011

  • Donahue, Neil M.; Drozd, Greg T.; Epstein, Scott A.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 23
  • DOI: 10.1039/c0cp02564j

Infrared Detection of Criegee Intermediates Formed during the Ozonolysis of β-Pinene and Their Reactivity towards Sulfur Dioxide
journal, January 2014

  • Ahrens, Jennifer; Carlsson, Philip T. M.; Hertl, Nils
  • Angewandte Chemie International Edition, Vol. 53, Issue 3
  • DOI: 10.1002/anie.201307327

Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions
journal, May 2013

  • Georgievskii, Yuri; Miller, James A.; Burke, Michael P.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 46
  • DOI: 10.1021/jp4060704

Kinetics of a Criegee intermediate that would survive high humidity and may oxidize atmospheric SO 2
journal, August 2015

  • Huang, Hao-Li; Chao, Wen; Lin, Jim Jr-Min
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 35
  • DOI: 10.1073/pnas.1513149112

Theoretical Study of the Mechanism and Kinetics of Gas-Phase Ozone Additions to Ethene, Fluoroethene, and Chloroethene:  A Multireference Approach
journal, May 2002

  • Ljubić, Ivan; Sabljić, Aleksandar
  • The Journal of Physical Chemistry A, Vol. 106, Issue 18
  • DOI: 10.1021/jp025562e

Mechanisms for the ozonolysis of ethene and propene: Reliability of quantum chemical predictions
journal, January 2003

  • Chan, Wai-To; Hamilton, I. P.
  • The Journal of Chemical Physics, Vol. 118, Issue 4
  • DOI: 10.1063/1.1531104

A new mechanism for gas phase ozone-olefin reactions
journal, May 1973

  • O'Neal, H. Edward; Blumstein, Carl
  • International Journal of Chemical Kinetics, Vol. 5, Issue 3
  • DOI: 10.1002/kin.550050310

Direct Measurements of Conformer-Dependent Reactivity of the Criegee Intermediate CH3CHOO
journal, April 2013

Theoretical studies of atmospheric reaction mechanisms in the troposphere
journal, January 2012

  • Vereecken, Luc; Francisco, Joseph S.
  • Chemical Society Reviews, Vol. 41, Issue 19
  • DOI: 10.1039/c2cs35070j

Monte carlo sampling of a microcanonical ensemble of classical harmonic oscillators
journal, September 1980

Theoretical Investigation of the Low-Lying Electronic States of Dioxirane:  Ring Opening to Dioxymethane and Dissociation into CO 2 and H 2
journal, May 1998

  • Anglada, Josep M.; Bofill, Josep M.; Olivella, Santiago
  • The Journal of Physical Chemistry A, Vol. 102, Issue 19
  • DOI: 10.1021/jp980501v

Explicitly correlated multireference configuration interaction: MRCI-F12
journal, January 2011

  • Shiozaki, Toru; Knizia, Gerald; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 134, Issue 3
  • DOI: 10.1063/1.3528720

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001

The kinetics of the gas-phase reaction between ozone and alkenes
journal, January 1976

  • Toby, Erina S.; Toby, Sidney; O'Neal, H. Edward
  • International Journal of Chemical Kinetics, Vol. 8, Issue 1
  • DOI: 10.1002/kin.550080105

A FT IR spectroscopic study of the ozone-ethene reaction mechanism in oxygen-rich mixtures
journal, February 1980

  • Su, Fu; Calvert, Jack G.; Shaw, John H.
  • The Journal of Physical Chemistry, Vol. 84, Issue 3
  • DOI: 10.1021/j100440a003

Theoretical study of reaction mechanism for CH2CHX(X?H, F, Cl) with ozone
journal, January 2004

  • Li, Lai-Cai; Deng, Ping; Xu, Ming-Hou
  • International Journal of Quantum Chemistry, Vol. 98, Issue 3
  • DOI: 10.1002/qua.20020

Reactions of Ozone with Unsaturated Organic Compounds
journal, March 1992

  • Treacy, Jack; Hag, Mohamed El; O'Farrell, Denis
  • Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 96, Issue 3
  • DOI: 10.1002/bbpc.19920960337

On the relationship between unimolecular lifetime and relative translational energy distributions
journal, November 1979

A method to constrain vibrational energy in quasiclassical trajectory calculations
journal, September 1989

  • Bowman, Joel M.; Gazdy, Bela; Sun, Qiyan
  • The Journal of Chemical Physics, Vol. 91, Issue 5
  • DOI: 10.1063/1.456955

Quasiperiodic and Stochastic Behavior in Molecules
journal, October 1981

The Simplest Criegee Intermediate (H 2 C═O–O): Isotopic Spectroscopy, Equilibrium Structure, and Possible Formation from Atmospheric Lightning
journal, November 2013

  • McCarthy, Michael C.; Cheng, Lan; Crabtree, Kyle N.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 23
  • DOI: 10.1021/jz4023128

The Ozonolysis of Ethylene: A Theoretical Study of the Gas-Phase Reaction Mechanism
journal, June 1999

Energetics, Kinetics, and Product Distributions of the Reactions of Ozone with Ethene and 2,3-Dimethyl-2-butene
journal, December 1997

  • Olzmann, M.; Kraka, E.; Cremer, D.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 49
  • DOI: 10.1021/jp971663e

In pursuit of the ab initio limit for conformational energy prototypes
journal, June 1998

  • Császár, Attila G.; Allen, Wesley D.; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 108, Issue 23
  • DOI: 10.1063/1.476449

Weakly Bound Free Radicals in Combustion: “Prompt” Dissociation of Formyl Radicals and Its Effect on Laminar Flame Speeds
journal, December 2015

  • Labbe, Nicole J.; Sivaramakrishnan, Raghu; Goldsmith, C. Franklin
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 1
  • DOI: 10.1021/acs.jpclett.5b02418

Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH 2 CN transition state: Disagreement with experiment
journal, October 2017

  • Pratihar, Subha; Ma, Xinyou; Xie, Jing
  • The Journal of Chemical Physics, Vol. 147, Issue 14
  • DOI: 10.1063/1.4985894

Mechanisms of Photochemical Air Pollution
journal, January 1975

  • Pitts, J. N.; Finlayson, B. J.
  • Angewandte Chemie International Edition in English, Vol. 14, Issue 1
  • DOI: 10.1002/anie.197500011

Evaluated kinetic and photochemical data for atmospheric chemistry: Volume II – gas phase reactions of organic species
journal, January 2006

  • Atkinson, R.; Baulch, D. L.; Cox, R. A.
  • Atmospheric Chemistry and Physics, Vol. 6, Issue 11
  • DOI: 10.5194/acp-6-3625-2006

Quantum electrodynamical corrections to the fine structure of helium
journal, January 1974

Mechanism of Ozonolysis
journal, November 1975

  • Criegee, Rudolf
  • Angewandte Chemie International Edition in English, Vol. 14, Issue 11
  • DOI: 10.1002/anie.197507451

Total radical yields from tropospheric ethene ozonolysis
journal, January 2011

  • Alam, Mohammed S.; Camredon, Marie; Rickard, Andrew R.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 23
  • DOI: 10.1039/c0cp02342f

Quantum Chemical and Master Equation Studies of the Methyl Vinyl Carbonyl Oxides Formed in Isoprene Ozonolysis
journal, December 2005

  • Kuwata, Keith T.; Valin, Lukas C.; Converse, Amber D.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 47
  • DOI: 10.1021/jp054346d

Mechanism of HO x Formation in the Gas-Phase Ozone-Alkene Reaction. 2. Prompt versus Thermal Dissociation of Carbonyl Oxides to Form OH
journal, May 2001

  • Kroll, Jesse H.; Sahay, Shailesh R.; Anderson, James G.
  • The Journal of Physical Chemistry A, Vol. 105, Issue 18
  • DOI: 10.1021/jp004136v

Non-adiabatic interactions in the symmetric ring opening process of dioxirane
journal, April 1982

Effect of non-thermal product energy distributions on ketohydroperoxide decomposition kinetics
journal, January 2015

  • Goldsmith, C. Franklin; Burke, Michael P.; Georgievskii, Yuri
  • Proceedings of the Combustion Institute, Vol. 35, Issue 1
  • DOI: 10.1016/j.proci.2014.05.006

Analysis of the zero‐point energy problem in classical trajectory simulations
journal, January 1996

  • Guo, Yin; Thompson, Donald L.; Sewell, Thomas D.
  • The Journal of Chemical Physics, Vol. 104, Issue 2
  • DOI: 10.1063/1.470853

Predictive a priori pressure-dependent kinetics
journal, December 2014

Coupled-cluster methods including noniterative corrections for quadruple excitations
journal, August 2005

  • Bomble, Yannick J.; Stanton, John F.; Kállay, Mihály
  • The Journal of Chemical Physics, Vol. 123, Issue 5
  • DOI: 10.1063/1.1950567

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018

Direct Kinetic Measurements of Criegee Intermediate (CH2OO) Formed by Reaction of CH2I with O2
journal, January 2012

The gas-phase ozonolysis of unsaturated volatile organic compounds in the troposphere
journal, January 2008

  • Johnson, David; Marston, George
  • Chemical Society Reviews, Vol. 37, Issue 4
  • DOI: 10.1039/b704260b

Van der Waals complexes in 1,3-dipolar cycloaddition reactions: ozone-ethylene
journal, March 1991

  • Gillies, C. W.; Gillies, J. Z.; Suenram, R. D.
  • Journal of the American Chemical Society, Vol. 113, Issue 7
  • DOI: 10.1021/ja00007a010

Thinking Out of the Black Box:  Accurate Barrier Heights of 1,3-Dipolar Cycloadditions of Ozone with Acetylene and Ethylene
journal, February 2008

  • Wheeler, Steven E.; Ess, Daniel H.; Houk, K. N.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 8
  • DOI: 10.1021/jp710104d

A theoretical study of the geometry and electronic spectra of dioxirane, dioxymethane and its anion
journal, October 1994

Simplified CCSD(T)-F12 methods: Theory and benchmarks
journal, February 2009

  • Knizia, Gerald; Adler, Thomas B.; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 130, Issue 5
  • DOI: 10.1063/1.3054300

Unified statistical model for ’’complex’’ and ’’direct’’ reaction mechanisms
journal, September 1976

  • Miller, William H.
  • The Journal of Chemical Physics, Vol. 65, Issue 6
  • DOI: 10.1063/1.433379

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Research frontiers in the chemistry of Criegee intermediates and tropospheric ozonolysis
journal, January 2014

  • 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

  • Neeb, Peter; Horie, Osamu; Moortgat, Geert K.
  • 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

  • Doubleday,, Charles; Bolton, Kim; Peslherbe, Gilles H.
  • Journal of the American Chemical Society, Vol. 118, Issue 41
  • DOI: 10.1021/ja962434t

The Reaction of CH 2 (X 3 B 1 ) with O 2 (X 3 ):  A Theoretical CASSCF/CASPT2 Investigation
journal, March 2002

  • Chen, B. -Z.; Anglada, J. M.; Huang, M. -B.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 9
  • DOI: 10.1021/jp014319x

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
  • DOI: 10.1021/ja00491a010

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

  • Atkinson, Roger; Arey, Janet
  • Chemical Reviews, Vol. 103, Issue 12
  • DOI: 10.1021/cr0206420

Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives
journal, November 2007

  • Harding, Michael E.; Metzroth, Thorsten; Gauss, Jürgen
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 1
  • DOI: 10.1021/ct700152c

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

Mechanism of ozonolysis
journal, October 1968

Atmospheric Degradation of Volatile Organic Compounds
journal, March 2004

Introduction to Numerical Analysis
book, January 2002

Introduction to Numerical Analysis
journal, July 1970

  • O., J. M.; Froberg, Carl-Erik
  • Mathematics of Computation, Vol. 24, Issue 111
  • DOI: 10.2307/2004853

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

  • Robert, Parr,; Chengteh, Lee,; Weitao, Yang,
  • The University of North Carolina at Chapel Hill University Libraries
  • DOI: 10.17615/zrp0-ry04
    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Calculation of the absolute photoionization cross-sections for C1–C4 Criegee intermediates and vinyl hydroperoxides
    journal, April 2019

    • Huang, Can; Yang, Bin; Zhang, Feng
    • The Journal of Chemical Physics, Vol. 150, Issue 16
    • DOI: 10.1063/1.5088408
      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: