Dynamical studies and product analysis of O(1D) + H2/D2reactions

Carolina M. A. Rio, Joao Brandao
2007 Molecular Physics  
The aim of this study was to analyse the dynamics of O( 1 D) þ H 2 /D 2 reactions using quasiclassical trajectory calculations on a double-valued potential energy surface for H 2 O. 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
more » ... he 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 H 2 O potential energy surface used.
doi:10.1080/00268970601161582 fatcat:acrd7zp2xngx3kqk56hejpcdxa