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Rate constant for the NH3 + NO2 → NH2 + HONO reaction: Comparison of kinetically modeled and predicted results

✍ Scribed by A. Grant Thaxton; C.-C. Hsu; M. C. Lin

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 134 KB
Volume: 29
Category: Article
ISSN: 0538-8066
DOI: 10.1002/(sici)1097-4601(1997)29:4<245::aid-kin2>3.0.co;2-u

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✦ Synopsis

The rate constant for the NH 3 ϩ NO 2 L NH 2 ϩ HONO 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,

based on the conditions employed led to the following expression: k 1 ϭ 10 11.39 Ϯ 0.16 e Ϫ(12620 Ϯ 240)/ T cm 3 mole Ϫ1 s Ϫ1 This result agrees closely with the values predicted by ab initio MO [G2M//B3LYP/6-311G(d,p)] and TST calculations.

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