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Title: Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state

Authors:
 [1];  [1];  [1];  [1];  [1]
  1. Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1228508
Grant/Contract Number:  
FG02-97- ER14748
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 5; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Copan, Andreas V., Wiens, Avery E., Nowara, Ewa M., Schaefer, III, Henry F., and Agarwal, Jay. Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state. United States: N. p., 2015. Web. doi:10.1063/1.4906490.
Copan, Andreas V., Wiens, Avery E., Nowara, Ewa M., Schaefer, III, Henry F., & Agarwal, Jay. Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state. United States. https://doi.org/10.1063/1.4906490
Copan, Andreas V., Wiens, Avery E., Nowara, Ewa M., Schaefer, III, Henry F., and Agarwal, Jay. 2015. "Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state". United States. https://doi.org/10.1063/1.4906490.
@article{osti_1228508,
title = {Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state},
author = {Copan, Andreas V. and Wiens, Avery E. and Nowara, Ewa M. and Schaefer, III, Henry F. and Agarwal, Jay},
abstractNote = {},
doi = {10.1063/1.4906490},
url = {https://www.osti.gov/biblio/1228508}, journal = {The Journal of Chemical Physics},
issn = {0021-9606},
number = 5,
volume = 142,
place = {United States},
year = {Tue Feb 03 00:00:00 EST 2015},
month = {Tue Feb 03 00:00:00 EST 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at https://doi.org/10.1063/1.4906490

Citation Metrics:
Cited by: 9 works
Citation information provided by
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Works referenced in this record:

Near-IR Cavity Ringdown Spectroscopy and Kinetics of the Isomers and Conformers of the Butyl Peroxy Radical
journal, December 2005


Is the reaction between CH 3 C(O)O 2 and NO 3 important in the night-time troposphere?
journal, January 1996


Negative-Ion Photoelectron Spectroscopy, Gas-Phase Acidity, and Thermochemistry of the Peroxyl Radicals CH 3 OO and CH 3 CH 2 OO
journal, October 2001


The C 2 H 5 + O 2 Reaction Mechanism:  High-Level ab Initio Characterizations
journal, November 2000


The Description of Chemical Bonding From AB Initio Calculations
journal, October 1978


Computational Study on the Existence of Organic Peroxy Radical-Water Complexes (RO 2 ·H 2 O)
journal, February 2008


Absolute and Relative Rate Constants for the Reactions CH 3 C(O)O 2 + NO and CH 3 C(O)O 2 + NO 2 and Thermal Stability of CH 3 C(O)O 2 NO 2
journal, March 1998


Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (Ã A2′) state of HO2
journal, October 2010


Chemical kinetic modeling of hydrocarbon combustion
journal, January 1984


Real versus artifactual symmetry-breaking effects in Hartree–Fock, density-functional, and coupled-cluster methods
journal, April 2004


An efficient internally contracted multiconfiguration–reference configuration interaction method
journal, November 1988


High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states
journal, August 2000


Why does unrestricted Mo/ller–Plesset perturbation theory converge so slowly for spin‐contaminated wave functions?
journal, December 1988


Some surprising failures of Brueckner coupled cluster theory
journal, May 2000


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


Peroxy radicals from night-time reaction of N03 with organic compounds
journal, November 1990


Nighttime observations of anomalously high levels of hydroxyl radicals above a deciduous forest canopy
journal, October 2001


Ab initio studies of isomerization and dissociation reactions of peroxyacetyl nitrate (PAN)
journal, June 2005


A second order multiconfiguration SCF procedure with optimum convergence
journal, June 1985


Atmospheric chemistry of VOCs and NOx
journal, January 2000


Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state
journal, February 2015


The near infra-red emission band of DO 2 : determination of the molecular geometry
journal, February 1979


Hydrogen bonding of radicals: Interaction of dimethyl ether with HOO, HOOH, and HOO−
journal, September 2006


Photoelectron spectroscopy, gas phase acidity, and thermochemistry of tert -butyl hydroperoxide: Mechanisms for the rearrangement of peroxyl radicals
journal, December 1998


Hartree–Fock orbital instability envelopes in highly correlated single-reference wave functions
journal, December 1997


Direct Kinetic Study of OH and O 3 Formation in the Reaction of CH 3 C(O)O 2 with HO 2
journal, February 2014


Why CCSD(T) works: a different perspective
journal, December 1997


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


An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
journal, April 1988


Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods
journal, February 1990


Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories
journal, September 1994


Formation of hydrocarbons and oxides of nitrogen in automobile engines
journal, March 1973


Properties of Finite Nuclei
journal, January 1961


Configuration interaction studies on low‐lying states of O 2
journal, October 1975


Accurate electrical and spectroscopic properties of
journal, January 1995


The heat of formation of NCO
journal, September 1993


Experimental and Modeling Studies of the Pressure and Temperature Dependences of the Kinetics and the OH Yields in the Acetyl + O 2 Reaction
journal, February 2011


Ground and lower excited states of methylperoxy radical, CH3O2: a computational investigation
journal, March 1990


Revisiting symmetry breaking in BNB: The key role of electronic correlation
journal, May 2014


High-Latitude Springtime Photochemistry. Part I: NOx, PAN and Ozone Relationships
journal, January 1997


General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms
journal, April 1987


High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states
journal, October 2000


Acetaldehyde oxidation in the negative temperature coefficient regime: Experimental and modeling results
journal, June 1986


Ab initio anharmonic force field and equilibrium structure of propene
journal, March 2008


Infrared spectroscopic study of peroxyacetyl nitrate (PAN) and its decomposition products
journal, June 1983


Relativistic effects at the correlated level. An application to interhalogens
journal, December 1993


The 248-nm photofragmentation of the peroxymethyl radical
journal, April 1990


Reactions of the HO 2 Radical with CH 3 CHO and CH 3 C(O)O 2 in the Gas Phase
journal, April 2001


Spectra and reactions of acetyl and acetylperoxy radicals
journal, August 1985


The structure and spectra of organic peroxy radicals
journal, January 2008


Hydroxyl radical buffered by isoprene oxidation over tropical forests
journal, February 2012


Dissociation Pathways of Peroxyacetyl Nitrate (PAN)
journal, December 1999


Atmospheric oxidation capacity sustained by a tropical forest
journal, April 2008


The adiabatic correction to molecular potential surfaces in the SCF approximation
journal, January 1984


Theoretical study of the four lowest doublet electronic states of the hydroperoxyl radical: Application to photodissociation
journal, August 1979


Cavity Ringdown Spectroscopy of the à − X̃ Electronic Transition of the CH 3 C(O)O 2 Radical
journal, October 2003


Master equation simulations of competing unimolecular and bimolecular reactions: application to OH production in the reaction of acetyl radical with O2
journal, January 2007


Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)
journal, December 2008


Henry's Law Constant Determinations for Hydrogen Peroxide, Methyl Hydroperoxide, Hydroxymethyl Hydroperoxide, Ethyl Hydroperoxide, and Peroxyacetic Acid
journal, January 1996


Coupled-cluster theory, pseudo-Jahn–Teller effects and conical intersections
journal, January 2001


Laboratory studies of organic peroxy radical chemistry: an overview with emphasis on recent issues of atmospheric significance
journal, January 2012


On the choice of orbitals for symmetry breaking problems with application to NO 3
journal, October 1992


Chemical kinetics of hydrocarbon ignition in practical combustion systems
journal, January 2000


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


Kinetics and Mechanism of the Acetylperoxy + HO 2 Reaction
journal, January 1999


Organic peroxy radicals: Kinetics, spectroscopy and tropospheric chemistry
journal, July 1992


Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
journal, December 2011


Thermal decomposition of peroxy acetyl nitrate CH3C(O)OONO2
journal, August 2004


Higher excitations in coupled-cluster theory
journal, August 2001


Theoretical studies of the reaction of hydroperoxy radicals (HO2) with ethyl peroxy (CH3CH2O2), acetyl peroxy (CH3C(O)O2), and acetonyl peroxy (CH3C(O)CH2O2) radicals
journal, December 2005


UV absorption cross sections and reaction kinetics and mechanisms for peroxy radicals in the gas phase
journal, June 1992


Automotive fuels and internal combustion engines: a chemical perspective
journal, January 2006


A fifth-order perturbation comparison of electron correlation theories
journal, May 1989


The spectroscopy of molecular reaction intermediates trapped in the solid rare gases
journal, January 2002


A visible and FTIR spectrometric study of the nighttime chemistry of acetaldehyde and PAN under simulated atmospheric conditions
journal, May 2003


Deceptive convergence in møller-plesset perturbation energies
journal, November 1986


Gas-Phase Structures of Acetyl Peroxynitrate and Trifluoroacetyl Peroxynitrate
journal, March 2001


Transient infrared absorption of t-CH3C(O)OO, c-CH3C(O)OO, and α-lactone recorded in gaseous reactions of CH3CO and O2
journal, March 2010


Analytic UHF-CCSD(T) second derivatives: implementation and application to the calculation of the vibration-rotation interaction constants of NCO and NCS
journal, November 1998

  • Szalay, Péter G.; Gauss, Jürgen; Stanton, John F.
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 100, Issue 1-4
  • https://doi.org/10.1007/s002140050360

Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program
journal, October 2011

  • Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
  • https://doi.org/10.1002/wcms.93

Absorption Spectrum and Kinetics of the Acetylperoxy Radical
journal, January 1996


Coupled-cluster theory in quantum chemistry
journal, February 2007


High resolution spectral analysis of oxygen. I. Isotopically invariant Dunham fit for the X3Σg−, a 1 Δ g , b1Σg+ states
journal, July 2012


Absorption spectrum and kinetics of the acetylperoxy radical
journal, July 1980


Kinetic studies of reactions of the nitrate radical (NO3) with peroxy radicals (RO2): an indirect source of OH at night?
journal, January 2006


Alkyl Peroxy Radical Kinetics Measured Using Near-infrared CW−Cavity Ring-down Spectroscopy
journal, September 2002


Electronic absorption spectra of organic peroxyl radicals in the near infrared
journal, January 1976


The Only Stable State of O 2 - Is the X 2 Π g Ground State and It (Still!) Has an Adiabatic Electron Detachment Energy of 0.45 eV
journal, October 2003


Acetic acid: Microwave spectra, internal rotation and substitution structure
journal, April 1981


Open‐shell coupled‐cluster theory
journal, June 1993


Overview of Theoretical and Computational Methods Applied to the Oxygen–Organic Molecule Photosystem
journal, January 2006


Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
journal, September 1995


Sources and reactivity of NMHCs and VOCs in the atmosphere: A review
journal, July 2009


Ab Initio Study of Peroxyacetic Nitric Anhydride and Peroxyacetyl Radical:  Characteristic Infrared Band of Peroxyacetyl Radical
journal, March 2000


Q-Chem: an engine for innovation: Q-Chem: an engine for innovation
journal, November 2012


Direct Kinetics Study of the Reaction of Peroxyacetyl Radical with NO between 218 and 370 K
journal, August 1999


Symmetry breaking in polyatomic molecules: real and artifactual
journal, November 1983


Note: Is it symmetric or not?
journal, July 2013


Atmospheric peroxyacetyl nitrate (PAN): a global budget and source attribution
journal, January 2014


Infrared Laser Spectroscopy of the CH 3 OO Radical Formed from the Reaction of CH 3 and O 2 within a Helium Nanodroplet
journal, May 2012


A diagnostic for determining the quality of single-reference electron correlation methods
journal, April 1989


Unimolecular Reactions of Peroxy Radicals in Atmospheric Chemistry and Combustion
journal, September 2010


Communication: Hartree-Fock description of excited states of H 2
journal, September 2014


Importance of Peroxyacetyl Nitrate (PAN) as a Phytotoxic Air Pollutant
journal, May 1969


Atmospheric chemistry of small organic peroxy radicals
journal, June 2001


Heats of formation of oxygen-containing radicals from local spin density computations
journal, January 1993


Atmospheric Degradation of Volatile Organic Compounds
journal, December 2003


The CH 3 C(O)O 2 Radical. Its UV Spectrum, Self-Reaction Kinetics, and Reaction with CH 3 O 2
journal, January 1996


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


Absorption spectrum and kinetics of reactions of the acetylperoxy radical
journal, March 1989


An efficient linear-scaling CCSD(T) method based on local natural orbitals
journal, September 2013


Vibronic spectroscopy of the peroxyacetyl radical in the near IR
journal, March 2006


Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers
journal, June 2004


The atmospheric chemistry of organic nitrates
journal, January 1990