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Ab Initio Chemical Kinetics for Self- and Cross-Reactions of anti- and syn-CH3CHOO Conformers
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DOI：10.1021/acs.jpca.6c00127.png)
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Abstract
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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 & times; 10-10 cm3 molecule-1 s-1, the anti-syn cross-reaction with k as = 1.82 & times; 10-10 cm3 molecule-1 s-1, and the self-reaction of syn-CH3CHOO with k ss = 1.28 & times; 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.
Keywords:
CORRELATED MOLECULAR CALCULATIONS
GAUSSIAN-BASIS SETS
DEPENDENT REACTIVITY
CRIEGEE
CH2OO
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