Ab initio pressure-dependent reaction kinetics of methyl propanoate radicals
Author:
Affiliation:
1. Department of Chemistry
2. Princeton University
3. Princeton
4. USA
5. Department of Mechanical and Aerospace Engineering
6. Program in Applied and Computational Mathematics
Abstract
The unimolecular dissociation and isomerization kinetics of the three methyl propanoate (MP) radicals, CH3CH2C(O)OĊH2 (MP-m), CH3ĊHC(O)OCH3 (MP-α), and ĊH2CH2C(O)OCH3 (MP-β), are theoretically investigated using high-level ab initio methods and the Rice–Ramsperger–Kassel–Marcus (RRKM)/master equation (ME) theory.
Funder
Basic Energy Sciences
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP06004D
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