dorsal/arxiv
View SchemaStatistical evaporation of rotating clusters. IV. Alignment effects in the dissociation of nonspherical clusters
| Authors | P. Parneix, F. Calvo |
|---|---|
| Categories | |
| ArXiv ID | physics/0407115 |
| URL | https://arxiv.org/abs/physics/0407115 |
| DOI | 10.1063/1.1818120 |
Abstract
Unimolecular evaporation in rotating, non-spherical 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 8-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 vs. 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.
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"abstract": "Unimolecular evaporation in rotating, non-spherical atomic clusters is\ninvestigated using Phase Space Theory in its orbiting transition state version.\nThe distributions of the total kinetic energy release epsilon_tr and the\nrotational angular momentum J_r are calculated for oblate top and prolate top\nmain products with an arbitrary degree of deformation. The orientation of the\nangular momentum of the product cluster with respect to the cluster symmetry\naxis has also been obtained. This statistical approach is tested in the case of\nthe small 8-atom Lennard-Jones cluster, for which comparison with extensive\nmolecular dynamics simulations is presented. The role of the cluster shape has\nbeen systematically studied for larger, model clusters in the harmonic\napproximation for the vibrational densities of states. We find that the type of\ndeformation (prolate vs. oblate) plays little role on the distributions and\naverages of epsilon_tr and J_r except at low initial angular momentum. However,\nalignment effects between the product angular momentum and the symmetry axis\nare found to be significant, and maximum at some degree of oblateness. The\neffects of deformation on the rotational cooling and heating effects are also\nillustrated.",
"arxiv_id": "physics/0407115",
"authors": [
"P. Parneix",
"F. Calvo"
],
"categories": [
"physics.chem-ph",
"physics.bio-ph"
],
"doi": "10.1063/1.1818120",
"title": "Statistical evaporation of rotating clusters. IV. Alignment effects in the dissociation of nonspherical clusters",
"url": "https://arxiv.org/abs/physics/0407115"
},
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