화학공학소재연구정보센터
Chemical Physics Letters, Vol.387, No.1-3, 70-75, 2004
Ab initio and kinetic calculations for the reaction of H with (CH3CH2)(2)SiH2
The direct hydrogen abstraction reaction of H atom with (CH3CH2)(2)SiH2 has been studied using ab initio molecular orbital theory. Theoretical analysis provided conclusive evidence that the main process occurring is the hydrogen abstraction from the Si-H bond. The kinetic calculations of the reaction have been explored using the canonical variational transition-state theory (CVT) methods with no tunneling correction, zero-curvature tunneling (ZCT) correction, and small-curvature tunneling (SCT) correction over the temperature range of 200-2000 K. At the 305 K, the calculated CVT/SCT rate constant is in excellent agreement with the only available experimental value. (C) 2003 Elsevier B.V. All rights reserved.