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- W2018986887 abstract "The mechanism of the reaction of H with SiHCl3 has been investigated at high level of ab initio molecular orbital theory. Theoretical analysis provides a conclusive evidence that the main process occurring in this reaction is the hydrogen abstraction from the Si-H bond, the abstraction of Cl has higher barrier and is difficult to react. The kinetics has been studied using canonical variational transition-state theory (CVT) with small curvature tunneling effect (SCT) correction. The rate constants have been calculated over a wide temperature range of 200-3000 K. The CVT/SCT rate constants exhibit typical non-Arrhenius behavior, a three-parameter rate-temperature formula is fitted as follows:k (T) = (3.24 × 10−19) T2.30 exp (-250/T) [in unit of mL/ (molecule · s). The calculated CVT/SCT rate constants match well with the experimental values." @default.
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- W2018986887 date "2010-08-26" @default.
- W2018986887 modified "2023-09-24" @default.
- W2018986887 title "Ab initio Calculation and Kinetic Study for the Abstraction Reaction of H with SiHCl3" @default.
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- W2018986887 doi "https://doi.org/10.1002/cjoc.20020200303" @default.
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