Abou-Chahine, F

Glowacki, DR

Greaves, SJ

Orr-Ewing, AJ

Rose, RA

Troya, D

English

S. J. Greaves

R. A. Rose

F. Abou-Chahine

D. R. Glowacki

D. Troya

A. J. Orr-Ewing

Crossref

Physical Chemistry Chemical Physics

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

We present an on-the-fly classical trajectory study of the Cl + CH4 -&gt; 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.</p

Greaves, Stuart J

Rose, R. A.

Abou-Chahine, F.

Glowacki, D. R.

Troya, D.

Orr-Ewing, A. J.

Heriot Watt Pure

Quasi-classical trajectory study of the dynamics of the Cl + CH4 -&gt; HCl + CH3 reaction

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Computational Chemistry Comparison and Benchmark Database,

private communication,

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta),

https://research-information.bris.ac.uk/files/32554415/Cl_CH4_QCT_2011.pdf

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

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Heriot Watt Pure

Explore Bristol Research

Heriot Watt Pure