Ab Initio Chemical Kinetics for Self- and Cross-Reactions of anti - and syn -CH 3 CHOO Conformers
Year: 2026
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide The mechanisms for the self- and cross-reactions of anti -CH 3 CHOO and syn -CH 3 CHOO 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 -CH 3 CHOO is the fastest with k aa = 4.90 × 10 –10 cm 3 molecule –1 s –1, the anti-syn cross-reaction with k as = 1.82 × 10 –10 cm 3 molecule –1 s –1, and the self-reaction of syn -CH 3 CHOO with k ss = 1.28 × 10 –10 cm 3 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.
Institution: National Yang Ming Chiao Tung University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Award: G4686024962
OpenAlex ID: W7138289879