Rate constant for the NH 3 + NO 2 → NH 2 + HONO reaction: Comparison of kinetically modeled and predicted results

A. Grant Thaxton*, C. C. Hsu, Ming-Chang Lin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

The rate constant for the NH 3 + NO 2 ⇌ NH 2 + MONO reaction (1) has been kinetically modeled by using the photometrically measured NO 2 decay rates available in the literature. The rates of NO 2 decay were found to be strongly dependent on reaction (1) and, to a significant extent, on the secondary reactions of NH 2 with NO x and the decomposition of HONO formed in the initiation reaction. These secondary reactions lower the values of k 1 determined directly from the experiments. Kinetic modeling of the initial rates of NO 2 decay computed from the reported rate equation, - d[NO 2 ]/dt = k 1 [NH 3 ][NO 2 ] based on the conditions employed led to the following expression: k 1 = 10 11.39 ± 0.16 e -(12620 ± 240)/T cm 3 mole -1 s -1 This result agrees closely with the values predicted by ab initio MO [G2M//B3LYP/6-311G(d,p)] and TST calculations.

Original languageEnglish
Pages (from-to)245-251
Number of pages7
JournalInternational Journal of Chemical Kinetics
Volume29
Issue number4
DOIs
StatePublished - 1 Dec 1997

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