Mechanism and direct dynamics studies for the reaction of monoethylsilane EtSiH3 with atomic O (3P)

In this Letter, we present mechanism and direct dynamics calculations for the reaction of EtSiH3 with atomic O (3P) for the first time. This reaction takes place through three possible channels: H abstraction from silyl group (SiH3), H abstraction from methylene group (CH2), and H abstraction from methyl group (CH3). On the basis of the ab initio data, the dynamics properties of each channel have been deduced by canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) contribution over a wide temperatures range of 200–3000 K. The results show that the variational effect is small and in the lower temperature range, the small curvature tunneling effect is important for all the channels.