Quantum mechanical study of the unimolecular dissociation of HO 2: A rigorous test of RRKM theory

Abigail J. Dobbyn; Michael Stumpf; Hans Martin Keller; William L. Hase; Reinhard Schinke

doi:10.1063/1.469320

Quantum mechanical study of the unimolecular dissociation of HO ₂: A rigorous test of RRKM theory

Abigail J. Dobbyn, Michael Stumpf, Hans Martin Keller, William L. Hase, Reinhard Schinke

Chemistry and Biochemistry

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Abstract

Three-dimensional quantum mechanical calculations are carried out, in a time-independent scattering approach, to study the unimolecular dissociation HO₂→H+O₂. The dissociation cross section is governed by narrow resonances with widths that vary over five orders of magnitude. The unimolecular dissociation rates strongly fluctuate about an average which agrees surprisingly well with the Rampsberger-Rice-Kassel-Marcus (RRKM) theory.

Original language	English
Pages (from-to)	5867-5870
Number of pages	4
Journal	The Journal of Chemical Physics
Volume	102
Issue number	14
DOIs	https://doi.org/10.1063/1.469320
State	Published - 1995

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title = "Quantum mechanical study of the unimolecular dissociation of HO 2: A rigorous test of RRKM theory",

abstract = "Three-dimensional quantum mechanical calculations are carried out, in a time-independent scattering approach, to study the unimolecular dissociation HO2→H+O2. The dissociation cross section is governed by narrow resonances with widths that vary over five orders of magnitude. The unimolecular dissociation rates strongly fluctuate about an average which agrees surprisingly well with the Rampsberger-Rice-Kassel-Marcus (RRKM) theory.",

author = "Dobbyn, {Abigail J.} and Michael Stumpf and Keller, {Hans Martin} and Hase, {William L.} and Reinhard Schinke",

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AU - Dobbyn, Abigail J.

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AU - Keller, Hans Martin

AU - Hase, William L.

AU - Schinke, Reinhard

PY - 1995

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AB - Three-dimensional quantum mechanical calculations are carried out, in a time-independent scattering approach, to study the unimolecular dissociation HO2→H+O2. The dissociation cross section is governed by narrow resonances with widths that vary over five orders of magnitude. The unimolecular dissociation rates strongly fluctuate about an average which agrees surprisingly well with the Rampsberger-Rice-Kassel-Marcus (RRKM) theory.

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JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

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Quantum mechanical study of the unimolecular dissociation of HO ₂: A rigorous test of RRKM theory

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