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Quasi-classical trajectory calculations on the H + O2 reaction

✍ Scribed by Margaret Bottomley; John N. Bradley; James R. Gilbert

Publisher: John Wiley and Sons
Year: 1981
Tongue: English
Weight: 770 KB
Volume: 13
Category: Article
ISSN: 0538-8066
DOI: 10.1002/kin.550130917

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Quasi‐classical trajectory calculations have been performed on the H + O~2~ system. Significant reaction probabilities are obtained when the initial energy is in rotation or vibration, or a combination of the two, but not when the initial energy is in translation. The opacity function shows a bimodal dependence on the impact parameter, with a small peak at 0.9 Å < b < 1.5 Å and a very prominent peak at 2.5 Å < b < 3.3 Å. The product scattering angles and product energy distributions also depend on b and to a limited extent on the initial energy distribution.

The observations can be largely interpreted in terms of the nature of the motion on the potential energy surface, while the effects of rotational energy on the reaction follow qualitatively from statistical phase‐space theory.

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