Dynamical studies and product analysis of O(1D)1H2/D2 reactions

Rio, Carolina; Brandão, J.

http://hdl.handle.net/10400.1/5383

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Authors

Rio, Carolina

Brandão, J.

Abstract(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.