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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]
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  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:
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.
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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
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Copan, Andreas V., Wiens, Avery E., Nowara, Ewa M., Schaefer, III, Henry F., and Agarwal, Jay. Tue . "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.
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@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},
journal = {The Journal of Chemical Physics},
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}
}
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Communication: Hartree-Fock description of excited states of H 2
journal, September 2014

  • Barca, Giuseppe M. J.; Gilbert, Andrew T. B.; Gill, Peter M. W.
  • The Journal of Chemical Physics, Vol. 141, Issue 11
  • DOI: 10.1063/1.4896182

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

Atmospheric chemistry of small organic peroxy radicals
journal, June 2001

  • Tyndall, G. S.; Cox, R. A.; Granier, C.
  • Journal of Geophysical Research: Atmospheres, Vol. 106, Issue D11
  • DOI: 10.1029/2000JD900746

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

  • Sicilia, Emilia; Di Maio, Francesco P.; Russo, Nino
  • The Journal of Physical Chemistry, Vol. 97, Issue 2
  • DOI: 10.1021/j100104a043

Atmospheric Degradation of Volatile Organic Compounds
journal, December 2003

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

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

  • Maricq, M. Matti; Szente, Joseph J.
  • The Journal of Physical Chemistry, Vol. 100, Issue 11
  • DOI: 10.1021/jp9533234

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

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

  • Moortgat, G.; Veyret, B.; Lesclaux, R.
  • The Journal of Physical Chemistry, Vol. 93, Issue 6
  • DOI: 10.1021/j100343a032

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

  • Rolik, Zoltán; Szegedy, Lóránt; Ladjánszki, István
  • The Journal of Chemical Physics, Vol. 139, Issue 9
  • DOI: 10.1063/1.4819401

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

  • Hu, Y. J.; Fu, H. B.; Bernstein, E. R.
  • The Journal of Chemical Physics, Vol. 124, Issue 11
  • DOI: 10.1063/1.2179428

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

  • Schuurman, Michael S.; Muir, Steven R.; Allen, Wesley D.
  • The Journal of Chemical Physics, Vol. 120, Issue 24
  • DOI: 10.1063/1.1707013

The atmospheric chemistry of organic nitrates
journal, January 1990

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