Multistructural Variational Reaction Kinetics of the Simplest Unsaturated Methyl Ester: H-Abstraction from Methyl Acrylate by H, OH, CH3, and HO2 Radicals
Abstract
The H-abstraction reaction kinetics of methyl acrylate (MA) + H/OH/CH3/HO2 radicals have been investigated theoretically in the present work. For these reactions, the reaction energies and barrier heights are first computed using several density functionals and compared to the coupled cluster CCSD(T)-F12/jun-cc-pVTZ benchmark calculations. The M062X/maug-cc-pVTZ method shows the best performance with the smallest mean unsigned deviation (MUD) of...
Paper Details
Title
Multistructural Variational Reaction Kinetics of the Simplest Unsaturated Methyl Ester: H-Abstraction from Methyl Acrylate by H, OH, CH3, and HO2 Radicals
Published Date
Jun 4, 2021
Volume
125
Issue
23
Pages
5103 - 5116
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