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Energetics of the reaction pathways for NH2+NO→ products and NH+NO→products by C.F. Melius; J.S. Binkley is a Engineering article available to read on EtoBox.

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The reaction pathways for NH2 + NO ~ products and NH + NO ~ products have been studied theoretically, using the recently developed quantum chemical method, BAC-MP4 (Bond Additivity Corrections with fourth-order Mr perturbation theory), which can provide accurate thermochemical molecular heats of formation and thermodynamic partition functions. In particular, we have calculated the heats of formation AH~ and the free energies of formation AG~ of the various reactants, products, and intermediates, along with the various activated complexes occurring along the reaction paths. The results indicate that NI-I2 + NO forms a stable intermediate which can rearrange to form the products N2 + HzO with no activation barrier. Also, the reaction to form NNH + OH is found to be essentially thermoneutral, making this a potential pathway, particularly at higher temperatures. For NH + NO, we find that the favored products should be H + NNO rather than N2 + OH, although both can be formed with no activation barrier. Our results are also consistent with the measured activation energy for the reaction of H § NNO N2 + OH, which occurs through the same HNNO intermediate.

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Author

C.F. Melius; J.S. Binkley

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd; Elsevier BV (ISSN 1540-7489)

Published

1985

Language

EN

Field

Engineering (Physical Sciences)