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Dynamical studies and product analysis of O(1D)1H2/D2 reactions
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Resumo(s)
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.
Descrição
Palavras-chave
Molecular dynamics Atmospheric chemistry Chemical kinetics
Contexto Educativo
Citação
Editora
Taylor & Francis