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

研究成果: Article同行評審

20 引文 斯高帕斯(Scopus)

摘要

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.

原文English
頁(從 - 到)245-251
頁數7
期刊International Journal of Chemical Kinetics
29
發行號4
DOIs
出版狀態Published - 1 十二月 1997

指紋 深入研究「Rate constant for the NH <sub>3</sub> + NO <sub>2</sub> → NH <sub>2</sub> + HONO reaction: Comparison of kinetically modeled and predicted results」主題。共同形成了獨特的指紋。

引用此