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Issue 18, 2014
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Dynamics of the O(3P) + CH4 hydrogen abstraction reaction at hyperthermal collision energies

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Abstract

Motivated by recent experiments on the title reaction at the high collision energy of 64 kcal mol−1 reported by Minton et al., a detailed dynamics study was carried out using quasi-classical trajectory (QCT) calculations based on an analytical potential energy surface recently developed by our group, PES-2014. Our results reproduce the experimental evidence: most of the available energy appears as translational energy (80 ± 10%) and scattering distribution is forward, suggesting a stripping mechanism associated with high impact parameters. Of special interest is the triple (angle-velocity) differential cross section (a combination of translational and scattering distributions), which shows the same structure associated with the products. Agreement with experiment lends confidence to the new PES-2014 surface; this is encouraging, furthermore, because its fitting was made with thermal behaviour in mind, and higher energy areas were neither sampled nor weighted sufficiently.

Graphical abstract: Dynamics of the O(3P) + CH4 hydrogen abstraction reaction at hyperthermal collision energies

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Article information


Submitted
27 Jan 2014
Accepted
17 Mar 2014
First published
18 Mar 2014

Phys. Chem. Chem. Phys., 2014,16, 8428-8433
Article type
Paper
Author version available

Dynamics of the O(3P) + CH4 hydrogen abstraction reaction at hyperthermal collision energies

E. Gonzalez-Lavado, C. Rangel and J. Espinosa-Garcia, Phys. Chem. Chem. Phys., 2014, 16, 8428
DOI: 10.1039/C4CP00403E

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