Mechanism and direct dynamics studies for the reaction of monoethylsilane EtSiH3 with atomic O (3P)
作者： Tingli Sun , Qingzhu Zhang , Xiaohui Qu , Wenxing Wang , None
DOI: 10.1016/J.CPLETT.2005.03.128
关键词: Ab initio 、 Group (periodic table) 、 Methyl group 、 Methylene 、 Curvature 、 Physical chemistry 、 Range (particle radiation) 、 Chemistry 、 Thermodynamics 、 Silylation 、 Quantum tunnelling
摘要: Abstract In this Letter, we present mechanism and direct dynamics calculations for the reaction of EtSiH 3 with atomic O ( P) first time. This takes place through three possible channels: H abstraction from silyl group (SiH ), methylene (CH 2 methyl ). On basis ab initio data, properties each channel have been deduced by canonical variational transition state theory (CVT) small-curvature tunneling (SCT) contribution over a wide temperatures range 200–3000 K. The results show that effect is small in lower temperature range, curvature important all channels.
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