Statistical evaporation of rotating clusters. IV. Alignment effects in the dissociation of nonspherical clusters.
Unimolecular evaporation in rotating, nonspherical atomic clusters is investigated using phase space theory in its orbiting transition state version. The distributions of the total kinetic energy release epsilon(tr) and the rotational angular momentum J(r) are calculated for oblate top and prolate top main products with an arbitrary degree of deformation. The orientation of the angular momentum of the product cluster with respect to the cluster symmetry axis has also been obtained. This statistical approach is tested in the case of the small eight-atom Lennard-Jones cluster, for which comparison with extensive molecular dynamics simulations is presented. The role of the cluster shape has been systematically studied for larger, model clusters in the harmonic approximation for the vibrational densities of states. We find that the type of deformation (prolate versus oblate) plays little role on the distributions and averages of epsilon(tr) and J(r) except at low initial angular momentum. However, alignment effects between the product angular momentum and the symmetry axis are found to be significant, and maximum at some degree of oblateness. The effects of deformation on the rotational cooling and heating effects are also illustrated.
Parneix
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Laboratoire de Photophysique Moléculaire, CNRS, Fédération de recherche Lumière Matière, Université Paris-Sud, Bâtiment 210, F91405 Orsay Cedex, France.
Calvo
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