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

Stuart J Greaves, R. A. Rose, F. Abou-Chahine, D. R. Glowacki, D. Troya, A. J. Orr-Ewing

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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.

Original languageEnglish
Pages (from-to)11438-11445
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number23
DOIs
Publication statusPublished - 2011

Cite this

Greaves, S. J., Rose, R. A., Abou-Chahine, F., Glowacki, D. R., Troya, D., & Orr-Ewing, A. J. (2011). Quasi-classical trajectory study of the dynamics of the Cl + CH4 -> HCl + CH3 reaction. Physical Chemistry Chemical Physics, 13(23), 11438-11445. https://doi.org/10.1039/c0cp02694h