Theoretical study of the OH+NO2 reaction: Formation of nitric acid and the hydroperoxyl radical

D. Chakraborty, J. Park, Ming-Chang Lin*

*此作品的通信作者

研究成果: Article同行評審

53 引文 斯高帕斯(Scopus)

摘要

The reaction of OH with NO2 has been studied by high level ab initio molecular orbital and statistical theory calculations. The potential energy surface for the association leading to the formation of HNO3 by collisional deactivation and the formation of endothermic products, HO2 and NO via the HOONO intermediate have been computed with a modified Gaussian 2 (G2M) method. The rate constants for these two channels have been calculated by means of the canonical variational RRKM approach. The predicted values correlate reasonably well with experimental data for both the forward and reverse processes.

原文English
頁(從 - 到)39-49
頁數11
期刊Chemical Physics
231
發行號1
DOIs
出版狀態Published - 15 5月 1998

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