title: Quasi-classical trajectory study of the dynamics of the Cl + CH4→ HCl + CH3 reaction.
abstract: We present an on-the-fly classical trajectory study of the Cl + CH(4)→ HCl + CH(3) 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.
authors.affiliation: School of Chemistry, University of Bristol, Bristol, UK. s.j.greaves@bris.ac.uk
authors.forename: S J
authors.initials: SJ
authors.lastname: Greaves
authors.forename: R A
authors.initials: RA
authors.lastname: Rose
authors.forename: F
authors.initials: F
authors.lastname: Abou-Chahine
authors.forename: D R
authors.initials: DR
authors.lastname: Glowacki
authors.forename: D
authors.initials: D
authors.lastname: Troya
authors.forename: A J
authors.initials: AJ
authors.lastname: Orr-Ewing