# Ab Initio Chemical Kinetics for Self- and Cross-Reactions of anti- and syn-CH3CHOO Conformers

## TL;DR

This study calculates reaction rates for different conformers of CH3CHOO using quantum-chemical methods and matches the results with experimental data.

## Contribution

The paper provides new ab initio rate coefficients for self- and cross-reactions of anti- and syn-CH3CHOO conformers.

## Key findings

- The self-reaction of anti-CH3CHOO is the fastest at 298 K with a rate of 4.90 × 10–10 cm³ molecule–1 s–1.
- Theoretical results agree with experimental data within reported errors for 298 K and 2–10 Torr He pressure.
- Over 50% of predicted rates involve deactivation of internally excited dimers.

## Abstract

The mechanisms for the self- and cross-reactions of anti-CH3CHOO and syn-CH3CHOO conformers
have been investigated by ab initio quantum-chemical and statistical-theory
calculations. The results of the study indicate that at 298 K under
5–Torr He pressure, the self-reaction of anti-CH3CHOO is the fastest with k
aa = 4.90 × 10–10 cm3 molecule–1 s–1, the anti-syn cross-reaction with k
as = 1.82 ×
10–10 cm3 molecule–1 s–1, and the self-reaction of syn-CH3CHOO with k
ss = 1.28 ×
10–10 cm3 molecule–1 s–1. The theoretical results, including the deactivation
of internally excited dimers formed by initial bimolecular association
reactions accounting for more than 50% of the predicted rates, agree
with the recent experimental data within reported errors measured
at 298 K and 2–10 Torr He pressure.