期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 124, 期 11, 页码 2309-2317出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b11690
关键词
-
资金
- CAPES
- FAPERJ [E-26/010.003338/2014]
Despite the relevance of the H2CO + OH -> HCO + H2O reaction for combustion, atmospheric, and interstellar medium conditions, a large discrepancy on energetic and kinetic data for this reaction is still observed in the previous literature. In this work, this hydrogen abstraction reaction has been investigated at the CCSD(T)/CBS level of theory, suggesting that both the prebarrier complex and saddle point are stabilized in relation to the reactants by 3.31 and 1.35 kcal mol(-1), respectively. Moreover, from the Gibbs free energy profile of the reaction coordinate, it has been verified that the formation of the prebarrier complex is endergonic, for temperatures above 550 K. Hence, for temperatures lower than 550 K, the reaction is described by a mechanism consisting of three elementary steps, while for higher temperatures it can be assumed to be an elementary reaction. Finally, the prediction of rate coefficients suggests that unified statistical rate theory best applies to the low temperature regime, while canonical variational rate coefficients better fit experimental data at the high temperature regime.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据