A computational study on mechanism and kinetics for the abstraction reaction of SiHCl3 with atomic O(3P)

The reaction of SiHCl3 with atomic O(3P) has been studied theoretically for the first time. In Cs symmetry, two nearly degenerate saddle points of 3A′′ and 3A′ symmetries have been located. The kinetics nature has been deduced using canonical variational transition state theory (CVT) with small-curvature tunneling (SCT) correction over a wide temperature range of 200–3000 K. The calculated CVT/SCT rate constants show reasonable agreement with the available experimental values, with a more pronounced curvature in the Arrhenius plot than in the experimental data.