The cis- and trans-formylperoxy radical: fundamental vibrational frequencies and relative energies of the X̃ 2A′′ and Ã 2A′ states-Reference-Cited by-同舟云学术

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The cis- and trans-formylperoxy radical: fundamental vibrational frequencies and relative energies of the X̃ 2A′′ and Ã 2A′ states

Published:2015 Issue:130 Volume:5 Page:107254-107265
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Elliott Sarah N.¹²³⁴,Turney Justin M.¹²³⁴,Schaefer Henry F.¹²³⁴

Affiliation:

1. Center for Computational Quantum Chemistry

2. University of Georgia

3. Athens

4. USA

Abstract

Acylperoxy radicals [RC(O)OO˙] play an important catalytic role in many atmospheric and combustion reactions.

Funder

U.S. Department of Energy

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2015/RA/C5RA22177C

Reference64 articles.

1. D. J. Dixon and G.Skirrow, The Gas Phase Combustion of Aldehydes, Elsevier, Amsterdam, 1977, vol. 17, pp. 369–439

2. T. Takeno , Turbulence and Molecular Processes in Combustion, Elsevier Science, 2012

3. B. Finlayson-Pitts and J.Pitts, Chemistry of the Upper and Lower Atmosphere: Theory, Experiments, and Applications, Elsevier Science, 1999

4. Chemical Kinetics and Combustion Modeling

5. R. T. Pollard , Hydrocarbons, Elsevier, Amsterdam, 1977, vol. 17, pp. 249–367

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1. An Organized Collection of Theoretical Gas-Phase Geometric, Spectroscopic, and Thermochemical Data of Oxygenated Hydrocarbons, CxHyOz (x, y = 1, 2; z = 1–8), of Relevance to Atmospheric, Astrochemical, and Combustion Sciences;Journal of Physical and Chemical Reference Data;2020-06-01

2. tert-Butyl peroxy radical: ground and first excited state energetics and fundamental frequencies;Physical Chemistry Chemical Physics;2019

3. The fate of the tert-butyl radical in low-temperature autoignition reactions;The Journal of Chemical Physics;2017-05-21

4. Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory;Physical Chemistry Chemical Physics;2017

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