摘要
The reaction of disilane with atomic hydrogen has been studied. This reaction involves both substitution and abstraction. Calculations show that the hydrogen abstraction is the strongest competing channel. The canonical variational transition state theory with a small curvature tunneling correction (SCT) has been used for the kinetic calculation. The theoretical results are in good agreement with the available experimental data. Comparing the reactions of atomic hydrogen with disilane and silane, it can be seen that the reactivity of the Si-H bond is higher in Si2H6than that in SiH4.
The reaction of disilane with atomic hydrogen has been studied. This reaction involves both substitution and abstraction. Calculations show that the hydrogen abstraction is the strongest competing channel. The canonical variational transition state theory with a small curvature tunneling correction (SCT) has been used for the kinetic calculation. The theoretical results are in good agreement with the available experimental data. Comparing the reactions of atomic hydrogen with disilane and silane, it can be seen that the reactivity of the Si-H bond is higher in Si2H6 than that in SiH4.
基金
the Research Fund for the Doctoral Program of High Education of China (Grant No. 1999042201).
关键词
ab
initio
计算
反应机制
变化转变状态
通道效果
评估常数
ab initio calculation
reaction mechanism
variational transition state
tunneling effect
rate constants
