Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10418
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dc.contributor.authorMarques, J. M. C.-
dc.contributor.authorMartínez-Núñez, E.-
dc.contributor.authorFernández-Ramos, A.-
dc.contributor.authorVázquez, S. A.-
dc.date.accessioned2009-06-29T13:01:43Z-
dc.date.available2009-06-29T13:01:43Z-
dc.date.issued2005-06-23-
dc.identifier.citationThe Journal of Physical Chemistry A. 109:24 (2005) 5415-5423en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10316/10418-
dc.description.abstractLarge-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.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleTrajectory Dynamics Study of the Ar + CH4 Dissociation Reaction at High Temperatures: the Importance of Zero-Point-Energy Effectsen_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp044707+-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.orcid0000-0002-8124-3156-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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