Utilize este identificador para referenciar este registo: http://hdl.handle.net/10400.1/5383
Título: Dynamical studies and product analysis of O(1D)1H2/D2 reactions
Autor: Rio, Carolina
Brandão, João
Palavras-chave: Molecular dynamics
Atmospheric chemistry
Chemical kinetics
Data: 2007
Editora: Taylor & Francis
Resumo: The aim of this study was to analyse the dynamics of O(1D)þH2/D2 reactions using quasiclassical trajectory calculations on a double-valued potential energy surface for H2O. Produced on the photodissociation of stratospheric ozone, the excited oxygen atom is a highly reactive species whose chemistry plays a key role in the ozone depletion cycle. In order to make comparisons with experiment, we studied these reactions at fixed translational collision energies. In particular, we consider the reactive cross sections, the thermal rate constants, the opacity function, and the differential cross sections. In addition, we also study the energy distribution of the products and compare the results with experiment and calculations based on phase space statistical theory. Results for the rotational population of the OH products are also compared with experimental results. The agreement between our results and experiment reinforces the accuracy of the H2O potential energy surface used.
Peer review: yes
URI: http://hdl.handle.net/10400.1/5383
DOI: http://dx.doi.org/10.1080/00268970601161582
ISSN: 0026-8976
Versão do Editor: http://www.tandfonline.com/doi/abs/10.1080/00268970601161582#.VEUtIfnF8Uc
Aparece nas colecções:FCT2-Artigos (em revistas ou actas indexadas)

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