Exploring mechanisms of a tropospheric archetype: CH3O2 + NO

Launder, Andrew M.; Agarwal, Jay; Schaefer, III, Henry F.

doi:10.1063/1.4937381

Title: Exploring mechanisms of a tropospheric archetype: CH3O2 + NO

Journal Article · Tue Dec 15 00:00:00 EST 2015 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4937381· OSTI ID:1229795

Launder, Andrew M. ^[1]; Agarwal, Jay ^[1]; Schaefer, III, Henry F. ^[1]

Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA

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Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-97-ER14748

OSTI ID:: 1229795

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 143 Journal Issue: 23; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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References (101)

Exploring mechanisms of a tropospheric archetype: CH3O2 + NO Launder, Andrew M.; Agarwal, Jay; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 143, Issue 23 https://doi.org/10.1063/1.4937381	journal	December 2015
Tropospheric Air Pollution: Ozone, Airborne Toxics, Polycyclic Aromatic Hydrocarbons, and Particles Finlayson-Pitts, B. J. Science, Vol. 276, Issue 5315 https://doi.org/10.1126/science.276.5315.1045	journal	May 1997
Effects of temperature and pressure on alkyl nitrate yields in the nitrogen oxide (NOx) photooxidations of n-pentane and n-heptane Atkinson, Roger; Carter, William P. L.; Winer, Arthur M. The Journal of Physical Chemistry, Vol. 87, Issue 11 https://doi.org/10.1021/j100234a034	journal	May 1983
Photo-oxidation of methane in the presence of NO and NO2 Cox, Richard A.; Derwent, Richard G.; Holt, Pauline M. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 72, Issue 0 https://doi.org/10.1039/f19767202044	journal	January 1976
Rate constants for the reaction of NO and HO2 with peroxy radicals formed from the reaction of OH, Cl or NO3 with alkenes, dienes and α,β-unsaturated carbonyls King, M. Atmospheric Environment, Vol. 37, Issue 32 https://doi.org/10.1016/S1352-2310(03)00570-3	journal	October 2003
Kinetics of the CH ₃ O ₂ + NO Reaction: Temperature Dependence of the Overall Rate Constant and an Improved Upper Limit for the CH ₃ ONO ₂ Branching Channel Scholtens, Kurtis W.; Messer, Benjamin M.; Cappa, Christopher D. The Journal of Physical Chemistry A, Vol. 103, Issue 22 https://doi.org/10.1021/jp990469k	journal	June 1999
Proton Affinity of Methyl Nitrite and Methyl Peroxynitrite: Implications for Measuring Branching Ratios of Alkyl Nitrates and Nitrites Ravelo, Rose M.; Francisco, Joseph S. Journal of the American Chemical Society, Vol. 130, Issue 33 https://doi.org/10.1021/ja8045662	journal	August 2008
Rate Constants and Kinetic Isotope Effects for Methoxy Radical Reacting with NO ₂ and O ₂ Chai, Jiajue; Hu, Hongyi; Dibble, Theodore S. The Journal of Physical Chemistry A, Vol. 118, Issue 20 https://doi.org/10.1021/jp501205d	journal	May 2014
NO2 quantum yields from ultraviolet photodissociation of methyl and isopropyl nitrate Carbajo, Paula Gorrotxategi; Orr-Ewing, Andrew J. Physical Chemistry Chemical Physics, Vol. 12, Issue 23 https://doi.org/10.1039/c001425g	journal	January 2010
Phytotoxicity of air pollutants formed by high explosive production Thompson, C. Ray; Kats, Gerrit; Lennox, Robert W. Environmental Science & Technology, Vol. 13, Issue 10 https://doi.org/10.1021/es60158a004	journal	October 1979
Alkyl nitrate formation from the atmospheric photoxidation of alkanes; a revised estimation method Carter, William P. L.; Atkinson, Roger Journal of Atmospheric Chemistry, Vol. 8, Issue 2 https://doi.org/10.1007/BF00053721	journal	February 1989
Approximate treatment of higher excitations in coupled-cluster theory Kállay, Mihály; Gauss, Jürgen The Journal of Chemical Physics, Vol. 123, Issue 21 https://doi.org/10.1063/1.2121589	journal	December 2005
Gas-Phase Tropospheric Chemistry of Volatile Organic Compounds: 1. Alkanes and Alkenes Atkinson, R. Journal of Physical and Chemical Reference Data, Vol. 26, Issue 2 https://doi.org/10.1063/1.556012	journal	March 1997
Application of an equation-of-motion coupled cluster method including higher-order corrections to potential energy surfaces of radicals Saeh, Jamal C.; Stanton, John F. The Journal of Chemical Physics, Vol. 111, Issue 18 https://doi.org/10.1063/1.480171	journal	November 1999
Gas-phase reactions between RO2 and NO, HO2 or CH3O2: correlations between rate constants and the SOMO energy of the peroxy (RO2) radical King, M. Atmospheric Environment, Vol. 35, Issue 12 https://doi.org/10.1016/S1352-2310(00)00501-X	journal	April 2001
Atmospheric chemistry of VOCs and NOx Atkinson, R. Atmospheric Environment, Vol. 34, Issue 12-14 https://doi.org/10.1016/S1352-2310(99)00460-4	journal	January 2000
Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state Copan, Andreas V.; Wiens, Avery E.; Nowara, Ewa M. The Journal of Chemical Physics, Vol. 142, Issue 5 https://doi.org/10.1063/1.4906490	journal	February 2015
Rate constants for reactions of CH3O2 in the gas phase Cox, R. A.; Tyndall, G. S. Chemical Physics Letters, Vol. 65, Issue 2 https://doi.org/10.1016/0009-2614(79)87081-5	journal	August 1979
Hartree–Fock orbital instability envelopes in highly correlated single-reference wave functions Crawford, T. Daniel; Stanton, John F.; Allen, Wesley D. The Journal of Chemical Physics, Vol. 107, Issue 24 https://doi.org/10.1063/1.474178	journal	December 1997
Mechanistic and dynamic investigations for multi-channel reaction of CH3O2+NO Cheng, Xueli; Zhou, Zhengyu; Zhao, Yanyun Journal of Molecular Structure: THEOCHEM, Vol. 725, Issue 1-3 https://doi.org/10.1016/j.theochem.2005.02.066	journal	July 2005
Unimolecular Rearrangement oftrans-FONO to FNO₂. A Possible Model System for Atmospheric Nitrate Formation Ellison, G. Barney; Herbert, John M.; McCoy, Anne B. The Journal of Physical Chemistry A, Vol. 108, Issue 38 https://doi.org/10.1021/jp047220+	journal	August 2004
Why CCSD(T) works: a different perspective Stanton, John F. Chemical Physics Letters, Vol. 281, Issue 1-3 https://doi.org/10.1016/S0009-2614(97)01144-5	journal	December 1997
Kinetics of the reaction of CH3O with NO2 McCaulley, J. A.; Anderson, S. M.; Jeffries, J. B. Chemical Physics Letters, Vol. 115, Issue 2 https://doi.org/10.1016/0009-2614(85)80675-8	journal	March 1985
The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH ₂ and other molecular effects Handy, Nicholas C.; Yamaguchi, Yukio; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 84, Issue 8 https://doi.org/10.1063/1.450020	journal	April 1986
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories Deegan, Miles J. O.; Knowles, Peter J. Chemical Physics Letters, Vol. 227, Issue 3 https://doi.org/10.1016/0009-2614(94)00815-9	journal	September 1994
Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F (X=F, Cl, CN, OH, SH, NH2, PH2) Gonzales, Jason M.; Pak, Chaeho; Cox, R. Sidney Chemistry - A European Journal, Vol. 9, Issue 10 https://doi.org/10.1002/chem.200204408	journal	May 2003
Direct Evidence for a Marine Source of C1 and C2 Alkyl Nitrates Chuck, A. L. Science, Vol. 297, Issue 5584 https://doi.org/10.1126/science.1073896	journal	August 2002
Role of Conformation of Peroxynitrite Anion (ONOO-) with Its Stability and Toxicity Tsai, Jyh-Hsin M.; Harrison, Joseph G.; Martin, James C. Journal of the American Chemical Society, Vol. 116, Issue 9 https://doi.org/10.1021/ja00088a072	journal	May 1994
Kinetics of the Reaction of CH ₃ O ₂ + NO: A Temperature and Pressure Dependence Study with Chemical Ionization Mass Spectrometry Bacak, Asan; Bardwell, Max W.; Raventos, M. Teresa The Journal of Physical Chemistry A, Vol. 108, Issue 48 https://doi.org/10.1021/jp047764b	journal	December 2004
Reaction of Organic Peroxyl Radicals with ^• NO ₂ and ^• NO in Aqueous Solution: Intermediacy of Organic Peroxynitrate and Peroxynitrite Species Goldstein, Sara; Lind, Johan; Merenyi, Gabor The Journal of Physical Chemistry A, Vol. 108, Issue 10 https://doi.org/10.1021/jp037431z	journal	March 2004
Rate constant for the reaction of CH3O2 with NO Masaki, Akira; Tsunashima, Shigeru; Washida, Nobuaki Chemical Physics Letters, Vol. 218, Issue 5-6 https://doi.org/10.1016/0009-2614(94)00024-7	journal	February 1994
Investigation into the pressure dependence between 1 and 10 Torr of the reactions of NO2 with CH3 and CH3O Biggs, Peter; Canosa-Mas, Carlos E.; Fracheboud, Jean-Marc Journal of the Chemical Society, Faraday Transactions, Vol. 89, Issue 23 https://doi.org/10.1039/ft9938904163	journal	January 1993
Non-RRKM Dynamics in the CH ₃ O ₂ + NO Reaction System Stimac, Philip J.; Barker, John R. The Journal of Physical Chemistry A, Vol. 112, Issue 12 https://doi.org/10.1021/jp710016n	journal	March 2008
Mechanism of the Reaction of CH ₃ SO with NO ₂ in Relation to Atmospheric Oxidation of Dimethyl Sulfide: Experimental and Theoretical Study Kukui, Alexander; Bossoutrot, Valérie; Laverdet, Gérard The Journal of Physical Chemistry A, Vol. 104, Issue 5 https://doi.org/10.1021/jp993158i	journal	February 2000
Rate coefficient for the reaction of methyldioxy radicals with nitric oxide from 218 to 365 K Simonaitis, R.; Heicklen, Julian The Journal of Physical Chemistry, Vol. 85, Issue 20 https://doi.org/10.1021/j150620a020	journal	October 1981
Absolute rate constants for the reaction of NO with a series of peroxy radicals in the gas phase at 295 K Sehested, Jens; Nielsen, Ole John; Wallington, Timothy J. Chemical Physics Letters, Vol. 213, Issue 5-6 https://doi.org/10.1016/0009-2614(93)89142-5	journal	October 1993
A Temperature-Dependent Kinetics Study of the CH3O2 + NO Reaction Using Chemical Ionization Mass Spectrometry Villalta, Peter W.; Huey, L. Gregory; Howard, Carleton J. The Journal of Physical Chemistry, Vol. 99, Issue 34 https://doi.org/10.1021/j100034a023	journal	August 1995
Selectivity and Mechanisms Driven by Reaction Dynamics: The Case of the Gas-Phase OH ^– + CH ₃ ONO ₂ Reaction de Souza, Miguel A. F.; Correra, Thiago C.; Riveros, José M. Journal of the American Chemical Society, Vol. 134, Issue 46 https://doi.org/10.1021/ja3057166	journal	November 2012
The Role of NO and NO2 in the Chemistry of the Troposphere and Stratosphere Crutzen, P. J. Annual Review of Earth and Planetary Sciences, Vol. 7, Issue 1 https://doi.org/10.1146/annurev.ea.07.050179.002303	journal	May 1979
Relativistic effects at the correlated level. An application to interhalogens Ajith Perera, S.; Bartlett, Rodney J. Chemical Physics Letters, Vol. 216, Issue 3-6 https://doi.org/10.1016/0009-2614(93)90150-Y	journal	December 1993
Pressure and Temperature Dependence of Methyl Nitrate Formation in the CH ₃ O ₂ + NO Reaction Butkovskaya, Nadezhda; Kukui, Alexandre; Le Bras, Georges The Journal of Physical Chemistry A, Vol. 116, Issue 24 https://doi.org/10.1021/jp210710d	journal	February 2012
Kinetics studies of the reactions of methyldioxy with nitric oxide, nitrogen dioxide, and methyldioxy at 298 K Sander, S. P.; Watson, R. T. The Journal of Physical Chemistry, Vol. 84, Issue 13 https://doi.org/10.1021/j100450a002	journal	June 1980
Thermal decomposition pathways for peroxyacetyl nitrate (PAN): Implications for atmospheric methyl nitrate levels Orlando, John J.; Tyndall, Geoffrey S.; Calvert, Jack G. Atmospheric Environment. Part A. General Topics, Vol. 26, Issue 17 https://doi.org/10.1016/0960-1686(92)90468-Z	journal	December 1992
Reactions of methylperoxy radicals with nitric oxide and nitrogen dioxide Spicer, Chester W.; Villa, Alberto.; Wiebe, H. A. Journal of the American Chemical Society, Vol. 95, Issue 1 https://doi.org/10.1021/ja00782a003	journal	January 1973
Photolysis of methyl nitrite in the presence of nitric oxide, nitrogen dioxide, and oxygen Wiebe, H. A.; Villa, Alberto.; Hellman, T. M. Journal of the American Chemical Society, Vol. 95, Issue 1 https://doi.org/10.1021/ja00782a002	journal	January 1973
Theoretical studies of atmospheric reaction mechanisms in the troposphere Vereecken, Luc; Francisco, Joseph S. Chemical Society Reviews, Vol. 41, Issue 19 https://doi.org/10.1039/c2cs35070j	journal	January 2012
Pressure Dependence and Kinetic Isotope Effects in the Absolute Rate Constant for Methoxy Radical Reacting with NO ₂ : ABSOLUTE RATE CONSTANT FOR METHOXY RADICAL REACTING WITH NO Chai, Jiajue; Dibble, Theodore S. International Journal of Chemical Kinetics, Vol. 46, Issue 9 https://doi.org/10.1002/kin.20865	journal	July 2014
Gas-Phase Nucleophilic and Elimination Reactions in Simple Alkyl Nitrates Correra, Thiago C.; Riveros, José M. The Journal of Physical Chemistry A, Vol. 114, Issue 44 https://doi.org/10.1021/jp107500s	journal	November 2010
Triplet instability in doublet systems Szalay, Péter G.; Vázquez, Juana; Simmons, Chris The Journal of Chemical Physics, Vol. 121, Issue 16 https://doi.org/10.1063/1.1795153	journal	January 2004
The adiabatic correction to molecular potential surfaces in the SCF approximation Sellers, Harrell; Pulay, Peter Chemical Physics Letters, Vol. 103, Issue 6 https://doi.org/10.1016/0009-2614(84)85277-X	journal	January 1984
Temperature dependence of the limiting low- and high-pressure rate constants for the CH3O+NO2+He reaction over the 250–390 K temperature range Martı́nez, E.; Albaladejo, J.; Jiménez, E. Chemical Physics Letters, Vol. 329, Issue 3-4 https://doi.org/10.1016/S0009-2614(00)01012-5	journal	October 2000
The mechanism of SO2 oxidation by CH3O2 radicals. Rate coefficients for the reactions of CH3O2 with SO2 and NO Simonaitis, R.; Heicklen, J. Chemical Physics Letters, Vol. 65, Issue 2 https://doi.org/10.1016/0009-2614(79)87082-7	journal	August 1979
Rate constants for the reactions of CH3O2 with HO2, NO and NO2 using molecular modulation spectrometry Cox, Richard A.; Tyndall, Geoffrey S. Journal of the Chemical Society, Faraday Transactions 2, Vol. 76 https://doi.org/10.1039/f29807600153	journal	January 1980
Coupled-cluster theory, pseudo-Jahn–Teller effects and conical intersections Stanton, John F. The Journal of Chemical Physics, Vol. 115, Issue 22 https://doi.org/10.1063/1.1416176	journal	January 2001
Kinetic spectroscopy study of the reaction of CH3O2 with NO Adachi, Hiroyuki; Basco, Norman Chemical Physics Letters, Vol. 63, Issue 3 https://doi.org/10.1016/0009-2614(79)80696-X	journal	June 1979
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods Hampel, Claudia; Peterson, Kirk A.; Werner, Hans-Joachim Chemical Physics Letters, Vol. 190, Issue 1-2 https://doi.org/10.1016/0009-2614(92)86093-W	journal	February 1992
Simple recipe for implementing computation of first-order relativistic corrections to electron correlation energies in framework of direct perturbation theory Klopper, Wim Journal of Computational Chemistry, Vol. 18, Issue 1 https://doi.org/10.1002/(SICI)1096-987X(19970115)18:1<20::AID-JCC3>3.0.CO;2-1	journal	January 1997
Theoretical study on the mechanism of the gas-phase radical–radical reaction of CH3O with NO2 Pan, X. M.; Fu, Z.; Li, Z. S. Chemical Physics Letters, Vol. 409, Issue 1-3 https://doi.org/10.1016/j.cplett.2005.04.077	journal	June 2005
In pursuit of the ab initio limit for conformational energy prototypes Császár, Attila G.; Allen, Wesley D.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 108, Issue 23 https://doi.org/10.1063/1.476449	journal	June 1998
Kinetics of the reaction of CH ₃ O ₂ with NO Ravishankara, A. R.; Eisele, F. L.; Kreutter, N. M. The Journal of Chemical Physics, Vol. 74, Issue 4 https://doi.org/10.1063/1.441343	journal	February 1981
Organic peroxy radicals: Kinetics, spectroscopy and tropospheric chemistry Lightfoot, P. D.; Cox, R. A.; Crowley, J. N. Atmospheric Environment. Part A. General Topics, Vol. 26, Issue 10 https://doi.org/10.1016/0960-1686(92)90423-I	journal	July 1992
Higher excitations in coupled-cluster theory Kállay, Mihály; Surján, Péter R. The Journal of Chemical Physics, Vol. 115, Issue 7 https://doi.org/10.1063/1.1383290	journal	August 2001
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Flash photolysis study of the spectra of CH3O2 and C(CH3)3O2 radicals and the kinetics of their mutual reactions and with NO Anastasi, Christopher; Smith, Ian W. M.; Parkes, David A. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 74, Issue 0 https://doi.org/10.1039/f19787401693	journal	January 1978
The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water Feller, David The Journal of Chemical Physics, Vol. 98, Issue 9 https://doi.org/10.1063/1.464749	journal	May 1993
Quantum Mechanical Investigation of the Atmospheric Reaction CH ₃ O ₂ + NO Lesar, Antonija; Hodošček, Milan; Drougas, Evangelos The Journal of Physical Chemistry A, Vol. 110, Issue 25 https://doi.org/10.1021/jp0614244	journal	June 2006
A fifth-order perturbation comparison of electron correlation theories Raghavachari, Krishnan; Trucks, Gary W.; Pople, John A. Chemical Physics Letters, Vol. 157, Issue 6 https://doi.org/10.1016/S0009-2614(89)87395-6	journal	May 1989
Modeling the Organic Nitrate Yields in the Reaction of Alkyl Peroxy Radicals with Nitric Oxide. 2. Reaction Simulations Barker, John R.; Lohr, Lawrence L.; Shroll, Robert M. The Journal of Physical Chemistry A, Vol. 107, Issue 38 https://doi.org/10.1021/jp034638j	journal	September 2003
Reactions of methylperoxy radicals with nitric oxide and nitrogen dioxide Simonaitis, R.; Heicklen, Julian The Journal of Physical Chemistry, Vol. 78, Issue 24 https://doi.org/10.1021/j100617a001	journal	November 1974
Kinetic Studies of the Reactions CH ₃ + NO ₂ → Products, CH ₃ O + NO ₂ → Products, and OH + CH ₃ C(O)CH ₃ → CH ₃ C(O)OH + CH ₃ , over a Range of Temperature and Pressure Wollenhaupt, Matthias; Crowley, John N. The Journal of Physical Chemistry A, Vol. 104, Issue 27 https://doi.org/10.1021/jp0005726	journal	July 2000
Accurate electrical and spectroscopic properties ofX 1?+ BeO from coupled-cluster methods Watts, John D.; Urban, Miroslav; Bartlett, Rodney J. Theoretica Chimica Acta, Vol. 90, Issue 5-6 https://doi.org/10.1007/BF01113541	journal	March 1995
Coupled-cluster methods including noniterative corrections for quadruple excitations Bomble, Yannick J.; Stanton, John F.; Kállay, Mihály The Journal of Chemical Physics, Vol. 123, Issue 5 https://doi.org/10.1063/1.1950567	journal	August 2005
Approach to the Atmospheric Chemistry of Methyl Nitrate and Methylperoxy Nitrite. Chemical Mechanisms of Their Formation and Decomposition Reactions in the Gas Phase Arenas, Juan F.; Avila, Francisco J.; Otero, Juan C. The Journal of Physical Chemistry A, Vol. 112, Issue 2 https://doi.org/10.1021/jp075546n	journal	January 2008
The reaction of methoxy radicals with nitric oxide and nitrogen dioxide Batt, L.; Rattray, G. N. International Journal of Chemical Kinetics, Vol. 11, Issue 11 https://doi.org/10.1002/kin.550111105	journal	November 1979
Mechanisms of Peroxynitrous Acid and Methyl Peroxynitrite, ROONO (R = H, Me), Rearrangements: A Conformation-Dependent Homolytic Dissociation Zhao, Yilei; Houk, K. N.; Olson, Leif P. The Journal of Physical Chemistry A, Vol. 108, Issue 27 https://doi.org/10.1021/jp048661w	journal	July 2004
The impact of the chemical production of methyl nitrate from the NO + CH ₃ O ₂ reaction on the global distributions of alkyl nitrates, nitrogen oxides and tropospheric ozone: a global modelling study Williams, J. E.; Le Bras, G.; Kukui, A. Atmospheric Chemistry and Physics, Vol. 14, Issue 5 https://doi.org/10.5194/acp-14-2363-2014	journal	January 2014
Gas-phase radical chemistry in the troposphere Monks, Paul S. Chemical Society Reviews, Vol. 34, Issue 5 https://doi.org/10.1039/b307982c	journal	January 2005
Kinetic Investigations of the Reactions of CD ₃ O ₂ with NO and NO ₃ at 298 K Helleis, Frank; Moortgat, Geert K.; Crowley, John N. The Journal of Physical Chemistry, Vol. 100, Issue 45 https://doi.org/10.1021/jp961059o	journal	January 1996
Rate constants for the reactions of CH3O and C2H5O with NO2 over a range of temperature and total pressure Frost, Michael J.; Smith, Ian W. M. Journal of the Chemical Society, Faraday Transactions, Vol. 86, Issue 10 https://doi.org/10.1039/ft9908601751	journal	January 1990
Gas-phase tropospheric chemistry of organic compounds: A review Atkinson, Roger Atmospheric Environment. Part A. General Topics, Vol. 24, Issue 1 https://doi.org/10.1016/0960-1686(90)90438-S	journal	January 1990
Rate coefficient for the reaction of methyldioxy with nitric oxide at 295 K Plumb, I. C.; Ryan, K. R.; Steven, J. R. The Journal of Physical Chemistry, Vol. 85, Issue 21 https://doi.org/10.1021/j150621a026	journal	October 1981
The very-low-pressure pyrolysis (VLPP) ofn-propyl nitrate,tert-butyl nitrite, and methyl nitrite. Rate constants for some alkoxy radical reactions Mendenhall, G. David; Golden, David M.; Benson, Sidney W. International Journal of Chemical Kinetics, Vol. 7, Issue 5 https://doi.org/10.1002/kin.550070509	journal	September 1975
On the Mechanism for Nitrate Formation via the Peroxy Radical + NO Reaction Zhang, Jieyuan; Dransfield, Tim; Donahue, Neil M. The Journal of Physical Chemistry A, Vol. 108, Issue 42 https://doi.org/10.1021/jp048096x	journal	October 2004
Reactions of Methyl- and Ethylperoxy Radicals with NO Studied by Time-Resolved Negative Ionization Mass Spectrometry Xing, Jia-Hua; Nagai, Yoko; Kusuhara, Masayuki The Journal of Physical Chemistry A, Vol. 108, Issue 47 https://doi.org/10.1021/jp0480347	journal	November 2004
Open‐shell coupled‐cluster theory Jayatilaka, Dylan; Lee, Timothy J. The Journal of Chemical Physics, Vol. 98, Issue 12 https://doi.org/10.1063/1.464352	journal	June 1993
General atomic and molecular electronic structure system Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A. Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363 https://doi.org/10.1002/jcc.540141112	journal	November 1993
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 103, Issue 11 https://doi.org/10.1063/1.470645	journal	September 1995
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case Kállay, Mihály; Gauss, Jürgen The Journal of Chemical Physics, Vol. 129, Issue 14 https://doi.org/10.1063/1.2988052	journal	October 2008
Modeling the Organic Nitrate Yields in the Reaction of Alkyl Peroxy Radicals with Nitric Oxide. 1. Electronic Structure Calculations and Thermochemistry Lohr, Lawrence L.; Barker, John R.; Shroll, Robert M. The Journal of Physical Chemistry A, Vol. 107, Issue 38 https://doi.org/10.1021/jp034637r	journal	September 2003
The torsional conformations of butane: Definitive energetics from ab initio methods Allinger, Norman L.; Fermann, Justin T.; Allen, Wesley D. The Journal of Chemical Physics, Vol. 106, Issue 12 https://doi.org/10.1063/1.473993	journal	March 1997
Long path infrared spectroscopic study of the reaction of methylperoxy free radicals with nitric oxide Pate, C. T.; Finlayson, B. J.; Pitts, J. N. Journal of the American Chemical Society, Vol. 96, Issue 21 https://doi.org/10.1021/ja00828a003	journal	October 1974
Kinetics of the reaction of CH3O2 with NO Plumb, I. C.; Ryan, K. R.; Steven, J. R. Chemical Physics Letters, Vol. 63, Issue 2 https://doi.org/10.1016/0009-2614(79)87012-8	journal	May 1979
Atmospheric composition change – global and regional air quality Monks, P. S.; Granier, C.; Fuzzi, S. Atmospheric Environment, Vol. 43, Issue 33 https://doi.org/10.1016/j.atmosenv.2009.08.021	journal	October 2009
A diagnostic for determining the quality of single-reference electron correlation methods Lee, Timothy J.; Taylor, Peter R. International Journal of Quantum Chemistry, Vol. 36, Issue S23 https://doi.org/10.1002/qua.560360824	journal	April 1989
The decomposition of dimethyl peroxide and the rate constant for CH3O + O2 ? CH2O + HO2 Barker, John R.; Benson, Sidney W.; Golden, David M. International Journal of Chemical Kinetics, Vol. 9, Issue 1 https://doi.org/10.1002/kin.550090105	journal	January 1977
Atmospheric chemistry of small organic peroxy radicals Tyndall, G. S.; Cox, R. A.; Granier, C. Journal of Geophysical Research: Atmospheres, Vol. 106, Issue D11 https://doi.org/10.1029/2000JD900746	journal	June 2001
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients Watts, John D.; Gauss, Jürgen; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 98, Issue 11 https://doi.org/10.1063/1.464480	journal	June 1993
1285. Reactions of methoxyl, ethoxyl, and t-butoxyl with nitric oxide and with nitrogen dioxide Baker, G.; Shaw, R. Journal of the Chemical Society (Resumed) https://doi.org/10.1039/jr9650006965	journal	January 1965
Basis-set convergence of correlated calculations on water Helgaker, Trygve; Klopper, Wim; Koch, Henrik The Journal of Chemical Physics, Vol. 106, Issue 23 https://doi.org/10.1063/1.473863	journal	June 1997
Assessment of density-functionals for describing the X ⁻ + CH ₃ ONO ₂ gas-phase reactions with X = F, OH, CH ₂ CN Proenza, Yaicel G.; de Souza, Miguel A. F.; Ventura, Elizete Phys. Chem. Chem. Phys., Vol. 16, Issue 48 https://doi.org/10.1039/C4CP03674C	journal	January 2014
Reactions of methyl and methoxyl radicals with nitrogen dioxide and nitric oxide Phillips, L.; Shaw, R. Symposium (International) on Combustion, Vol. 10, Issue 1 https://doi.org/10.1016/S0082-0784(65)80192-8	journal	January 1965

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Journal Article · Wed May 17 00:00:00 EDT 2017 · Journal of Chemical Physics · OSTI ID:1229795

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Title: Exploring mechanisms of a tropospheric archetype: CH3O2 + NO

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