Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10418
Title: Trajectory Dynamics Study of the Ar + CH4 Dissociation Reaction at High Temperatures: the Importance of Zero-Point-Energy Effects
Authors: Marques, J. M. C. 
Martínez-Núñez, E. 
Fernández-Ramos, A. 
Vázquez, S. A. 
Issue Date: 23-Jun-2005
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 109:24 (2005) 5415-5423
Abstract: Large-scale classical trajectory calculations have been performed to study the reaction Ar + CH4 → CH3 + H + Ar in the temperature range 2500 ≤ T/K ≤ 4500. The potential energy surface used for ArCH4 is the sum of the nonbonding pairwise potentials of Hase and collaborators (J. Chem. Phys. 2001, 114, 535) that models the intermolecular interaction and the CH4 intramolecular potential of Duchovic et al. (J. Phys. Chem. 1984, 88, 1339), which has been modified to account for the H−H repulsion at small bending angles. The thermal rate coefficient has been calculated, and the zero-point energy (ZPE) of the CH3 product molecule has been taken into account in the analysis of the results; also, two approaches have been applied for discarding predissociative trajectories. In both cases, good agreement is observed between the experimental and trajectory results after imposing the ZPE of CH3. The energy-transfer parameters have also been obtained from trajectory calculations and compared with available values estimated from experiment using the master equation formalism; in general, the agreement is good.
URI: http://hdl.handle.net/10316/10418
ISSN: 1089-5639
DOI: 10.1021/jp044707+
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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