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Title: Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory

Abstract

Highly reliable ground and excited state properties of the conformers of ethylperoxy radical are predicted using coupled-cluster theory. This research has implications for future characterization of intermediates in tropospheric and low-temperature combustion processes.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Center for Computational Quantum Chemistry; University of Georgia; Athens; USA
Publication Date:
Research Org.:
Univ. of Georgia, Athens, GA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1535203
DOE Contract Number:  
SC0015512
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 19; Journal Issue: 24; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Launder, Andrew M., Turney, Justin M., Agarwal, Jay, and Schaefer, Henry F. Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory. United States: N. p., 2017. Web. doi:10.1039/c7cp02795h.
Launder, Andrew M., Turney, Justin M., Agarwal, Jay, & Schaefer, Henry F. Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory. United States. doi:10.1039/c7cp02795h.
Launder, Andrew M., Turney, Justin M., Agarwal, Jay, and Schaefer, Henry F. Sun . "Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory". United States. doi:10.1039/c7cp02795h.
@article{osti_1535203,
title = {Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory},
author = {Launder, Andrew M. and Turney, Justin M. and Agarwal, Jay and Schaefer, Henry F.},
abstractNote = {Highly reliable ground and excited state properties of the conformers of ethylperoxy radical are predicted using coupled-cluster theory. This research has implications for future characterization of intermediates in tropospheric and low-temperature combustion processes.},
doi = {10.1039/c7cp02795h},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 24,
volume = 19,
place = {United States},
year = {2017},
month = {1}
}

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