Revealing new pathways for the reaction of Criegee intermediate CH₂OO with SO₂.

ABSTRACT: Criegee intermediates play an important role in the tropospheric oxidation models through their reactions with atmospheric trace chemicals. We develop a global full-dimensional potential energy surface for the CH₂OO + SO₂ system and reveal how the reaction happens step by step by quasi-classical trajectory simulations. A new pathway forming the main products (CH₂O + SO₃) and a new product channel (CO₂ + H₂ + SO₂) are predicted in our simulations. The new pathway appears at collision energies greater than 10 kcal/mol whose behavior demonstrates a typical barrier-controlled reaction. This threshold is also consistent with the ab initio transition state barrier height. For the minor products, a loose complex OCH

SUBMITTER: Yin C 

PROVIDER: S-EPMC11246420 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature