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Issue 23, 2011
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Quasi-classical trajectory study of the dynamics of the Cl + CH4 → HCl + CH3 reaction

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Abstract

We present an on-the-fly classical trajectory study of the Cl + CH4 → HCl + CH3 reaction using a specific reaction parameter (SRP) AM1 Hamiltonian that was previously optimized for the Cl + ethane reaction [S. J. Greaves et al., J. Phys Chem A, 2008, 112, 9387]. The SRP-AM1 Hamiltonian is shown to be a good model for the potential energy surface of the title reaction. Calculated differential cross sections, obtained from trajectories propagated with the SRP-AM1 Hamiltonian compare favourably with experimental results for this system. Analysis of the vibrational modes of the methyl radical shows different scattering distributions for ground and vibrationally excited products.

Graphical abstract: Quasi-classical trajectory study of the dynamics of the Cl + CH4 → HCl + CH3 reaction

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Article information


Submitted
29 Nov 2010
Accepted
07 Apr 2011
First published
13 May 2011

Phys. Chem. Chem. Phys., 2011,13, 11438-11445
Article type
Paper

Quasi-classical trajectory study of the dynamics of the Cl + CH4 → HCl + CH3 reaction

S. J. Greaves, R. A. Rose, F. Abou-Chahine, D. R. Glowacki, D. Troya and A. J. Orr-Ewing, Phys. Chem. Chem. Phys., 2011, 13, 11438
DOI: 10.1039/C0CP02694H

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