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Time dependent wave packet and statistical calculations on the H + O₂ reaction

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Physical Chemistry Chemical Physics Vol - 9 Issue - 8

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Physical Chemistry Chemical Physics Vol - 9 Issue - 6

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Time dependent wave packet and statistical calculations on the H + O₂ reaction

Content Provider	Royal Society of Chemistry (RSC)
Author	Bonnet, Laurent Larrégaray, Pascal Rayez, Jean Claude Bargueño, Pedro González-Lezana, Tomás
Copyright Year	2007
Abstract	The H + O2 → OH + O reaction has been theoretically investigated by means of an exact time dependent wave packet method and two statistical approaches: a recently developed statistical quantum model and phase-space theory. The exhaustive analysis of reaction probabilities at a zero total angular momentum would, in principle, reveal the existence of a complex-forming mechanism at low collision energies (Ec = 1.15 eV), whereas deviations from a statistical behaviour at higher energies may be interpreted as the onset of a direct abstraction pathway which favours the production of highly excited rotational states of the OH fragment in its ground vibrational state. The good description by statistical means of previously measured product rotational distributions and excitation functions seems to support such an interpretation. However the statistical predictions clearly overestimate both existing and present exact quantum mechanical reaction probabilities and total cross sections, thereby precluding to conclude definitely the statistical nature of the collision. The exact time dependent method yields values of the integral cross sections in agreement with results by Goldfield and Meijer, and below the experimental findings.
Starting Page	1127
Ending Page	1137
Page Count	11
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	9
Issue Number	9
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b613375d
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Meijer Allotropes of oxygen Wave packet Quantum mechanics Angular momentum Electronvolt Integral Goldfield
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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