Internal-energy content of anti-CH3CHOO after ozonolysis

Determine the precise internal-energy content of anti-CH3CHOO immediately after the ozonolysis chemical step, so that its subsequent unimolecular decomposition yields and kinetics can be characterized under realistic atmospheric conditions.

Background

The decomposition dynamics of anti-CH3CHOO depend strongly on the internal energy initially deposited in the Criegee intermediate. The paper therefore evaluates several thermal-preparation ensembles spanning mean internal energies from approximately 29.8 to 53.5 kcal mol−1, in comparison with an estimated ozonolysis energy release of up to 60 kcal mol−1. However, the authors indicate that the precise energy retained by the Criegee intermediate after the chemical step is not known, limiting the ability to identify which simulated ensemble most accurately represents atmospheric conditions.