Citation: Qing Zhu ZHANG, Chun Sheng WANG, Shao Kun WANG, Yue Shu GU. Theoretical Studies on the Abstraction Reaction of Atomic O (³p) with Si₂H₆[J]. Chinese Chemical Letters, ;2002, 13(7): 662-665. shu

Theoretical Studies on the Abstraction Reaction of Atomic O (³p) with Si₂H₆

School of Chemistry and chemical engineering, Shandong University, Jinan 250100

Received Date: 17 October 2001

The hydrogen abstraction 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.
- O (³P),
- disilane,
- ab initio calculation,
- variational transition state,
- rate constants
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