Quantum chemical calculations and dynamics simulations were performed to study the reaction between methyl peroxy radical (CHO) and O. The reaction proceeds through three different pathways (1) H-atom abstraction, (2) O addition and (3) concerted H-atom shift and O addition reactions. The concerted H-atom shift and O addition pathway is the most favourable reaction both kinetically and thermodynamically. The major product channel formed from these reactions is HCO + OH + O. Trajectory calculations also confirm that HCO + OH + O is the main product channel. An estimated rate constant expression for this reaction from master equation calculations is 4.20 × 10 e cm mole s.
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