High-accuracy first-principles-based rate coefficients for the reaction of OH and CH 3 OOH

The ˙OH-initiated oxidation of methyl hydroperoxide was theoretically characterized using high-accuracy composite amHEAT-345(Q) coupled-cluster calculations followed by a two-dimensional E,J resolved master equation analysis.

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Bibliographic Details
Published inPhysical chemistry chemical physics : PCCP Vol. 24; no. 43
Main Authors Nguyen, Thanh Lam, Perera, Ajith, Peeters, Jozef
Format Journal Article
LanguageEnglish
Published United States Royal Society of Chemistry 01.01.2022
Subjects
Chemistry
Physics
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Summary:The ˙OH-initiated oxidation of methyl hydroperoxide was theoretically characterized using high-accuracy composite amHEAT-345(Q) coupled-cluster calculations followed by a two-dimensional E,J resolved master equation analysis.
Bibliography:USDOE Office of Science (SC)
SC0018164
ISSN:1463-9076