6533b850fe1ef96bd12a8241
RESEARCH PRODUCT
A theoreticalab initiostudy on the H2NO + O3reaction
Víctor M. Ramírez-ramírezJulio Peiró-garcíaIgnacio Nebot-gilsubject
Arrhenius equationReaction mechanismChemistryRadicalAb initioGeneral ChemistryElectronic structureKinetic energyComputational Mathematicssymbols.namesakeAb initio quantum chemistry methodsComputational chemistryAtmospheric chemistrysymbolsdescription
The deviation of the NH2 pseudo-first-order decay Arrhenius plots of the NH2 + O3 reaction at high ozone pressures measured by experimentalists, has been attributed to the regeneration of NH2 radicals due to the subsequent reactions of the products of this reaction with ozone. Although these products have not yet been characterized experimentally, the radical H2NO has been postulated, because it can regenerate NH2 radicals through the reactions: H2NO + O3 NH2 + O2 and H2NO + O3 HNO + OH + O2. With the purpose of providing a reasonable explanation from a theoretical point of view to the kinetic observed behaviour of the NH2 + O3 system, we have carried ab initio electronic structure calculations on both H2NO + O3 possible reactions. The results obtained in this article, however, predict that of both reactions proposed, only the H2NO + O3 NH2 + O2 reaction would regenerate indeed NH2 radicals, explaining thus the deviation of the NH2 pseudo-first-order decay observed experimentally. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1321–1328, 2003
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-06-17 | Journal of Computational Chemistry |