dorsal/arxiv
View SchemaStatistical evaporation of rotating clusters
| Authors | F. Calvo, P. Parneix |
|---|---|
| Categories | |
| ArXiv ID | physics/0301038 |
| URL | https://arxiv.org/abs/physics/0301038 |
Abstract
Unimolecular evaporation in rotating atomic clusters is investigated using phase space theory (PST) and molecular dynamics simulations. The rotational densities of states are calculated in the sphere+atom approximation, and analytical expressions are given for a radial interaction potential with the form -C/r^p. The vibrational densities of states are calculated using Monte Carlo simulations, and the average radial potential at finite temperature is obtained using a recent extension of the multiple range random-walk algorithm. These ideas are tested on simple argon clusters modelled with the Lennard-Jones (LJ) interaction potential, at several total energies and angular momenta of the parent cluster. Our results show that PST successfully reproduces the simulation data, not only the average KER but its probability distribution, for dissociations from LJ_14, for which the product cluster can effectively be considered as spherical. Even for dissociations from the nonspherical LJ_8, simulation results remain very close to the predictions of the statistical theory.
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"abstract": "Unimolecular evaporation in rotating atomic clusters is investigated using\nphase space theory (PST) and molecular dynamics simulations. The rotational\ndensities of states are calculated in the sphere+atom approximation, and\nanalytical expressions are given for a radial interaction potential with the\nform -C/r^p. The vibrational densities of states are calculated using Monte\nCarlo simulations, and the average radial potential at finite temperature is\nobtained using a recent extension of the multiple range random-walk algorithm.\nThese ideas are tested on simple argon clusters modelled with the Lennard-Jones\n(LJ) interaction potential, at several total energies and angular momenta of\nthe parent cluster. Our results show that PST successfully reproduces the\nsimulation data, not only the average KER but its probability distribution, for\ndissociations from LJ_14, for which the product cluster can effectively be\nconsidered as spherical. Even for dissociations from the nonspherical LJ_8,\nsimulation results remain very close to the predictions of the statistical\ntheory.",
"arxiv_id": "physics/0301038",
"authors": [
"F. Calvo",
"P. Parneix"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"title": "Statistical evaporation of rotating clusters",
"url": "https://arxiv.org/abs/physics/0301038"
},
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