摘要
ion reaction of O (3P) with Si2H6 has been studied theoretically. Two transition states of 3A and 3A symmetries have been located for this abstraction reaction. Geometries have been optimized at the UMP2 level with 6-311G+(d) basis set. G3MP2 has been used for the final single-point energy calculation. The rate constants have been calculated over a wide temperature range of 200~3000 K using canonical variational transition-state theory (CVT) with small curvature tunneling effect (SCT). The calculated CVT/SCT rate constants match well with the experimental value.
ion reaction of O (3P) with Si2H6 has been studied theoretically. Two transition states of 3A and 3A symmetries have been located for this abstraction reaction. Geometries have been optimized at the UMP2 level with 6-311G+(d) basis set. G3MP2 has been used for the final single-point energy calculation. The rate constants have been calculated over a wide temperature range of 200~3000 K using canonical variational transition-state theory (CVT) with small curvature tunneling effect (SCT). The calculated CVT/SCT rate constants match well with the experimental value.
基金
The authors thank Professor Donald G. Truhlar for providing the POLYRATE 7.8 program
This work is supported by the Research Fund for the Doctoral Program of Higher Education of China.
