Ab initio study of the HO2+NO reaction: Prediction of the total rate constant and product branching ratios for the forward and reverse processes

R. S. Zhu, Ming-Chang Lin*

*Corresponding author for this work

研究成果: Article同行評審

35 引文 斯高帕斯(Scopus)

摘要

The PES for the HO2+NO reaction was elucidated at the G2M(CC1)/6-311+G(3d,2p) level of theory. The rate constants for the forward and reverse processes were calculated under different conditions. The results show that the formation of HO+NO2 from HO2+NO is pressure-independent below 10 atm; the decomposition of HOONO to HO+NO2 is more favorable than its isomerization to HONO2 due to the high barrier for the latter process. The reverse reaction HO+NO2→HONO2 (HOONO) appears to be strongly pressure-dependent. All the predicted results agree closely with experimental values.

原文English
頁(從 - 到)10667-10677
頁數11
期刊Journal of Chemical Physics
119
發行號20
DOIs
出版狀態Published - 22 十一月 2003

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