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本文用不对称Eckart势垒研究了甲醛单分子热解体系.改进了Forst的工作并计算了不同热效应条件下的一系列反应速率常数及相应的活化能,在考虑隧道效应的条件下详细讨论了势垒不对称性对计算结果的影响.计算结果与实验结果一致.
In this paper, the asymmetric Eckart barrier has been used to study the formaldehyde single molecule pyrolysis system. The work of Forst has been improved and a series of reaction rate constants and corresponding activation energies under different thermal effects have been calculated. Considering the tunneling effect, The impact of barrier asymmetry on the calculation results is consistent with the experimental results.