A Computational Study of the Kinetics and Mechanism for the Reaction of HCO with HNO

Z. F. Xu, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

The mechanism for the reaction of HCO with HNO has been studied at the G2M level of theory, based on the geometric parameters optimized by the BH&HLYP/6-311G(d, p) method, There are three direct hydrogen abstraction channels producing (1) H2CO + NO, (2) H2NO + CO, and (3) HNOH + CO with barriers of 3.7, 3.9, and 10.4 kcal/mol, respectively. Another important reaction channel, (4), involves an association process forming HN(O)CHO (LM1) with a very small barrier and the subsequent isomerization and decomposition of LM1 producing HNOH + CO as major products. The rate constants of the dominant reaction channels (1), (2), and (4) in the temperature range 200-3000 K have been predicted by the microcanonical RRKM and transition state theory calculations with Eckart tunneling corrections. The theoretical result shows that in the high temperature range (T > 1500 K), k1(H 2CO + NO) and k2(H2NO + CO) are preponderant, while in the low temperature range, both k4(LM1) and lea (HNOH + CO) appear to be dominant at high and low pressures, respectively.

Original languageEnglish
Pages (from-to)205-215
Number of pages11
JournalInternational Journal of Chemical Kinetics
Volume36
Issue number4
DOIs
StatePublished - 1 Jan 2004

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