Statistical evaporation of rotating clusters

Florent Calvo (1) , P. Parneix (2)

1 LPQ - Laboratoire de Physique Quantique
2 PPM - Laboratoire de Photophysique Moléculaire

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.

Domaines: Chimie-Physique [physics.chem-ph]; Agrégats Moléculaires et Atomiques [physics.atm-clus]

Florent Calvo, P. Parneix. Statistical evaporation of rotating clusters. Journal of Chemical Physics, 2003, 119 numéro 1, pp.256-264. ⟨hal-00120742⟩