Multiscale dynamics of cluster fragmentation.
The fragmentation of rare-gas clusters is theoretically investigated over time scales ranging from ionization and electronic excitation ( approximately fs) up to experimentally relevant times ( approximately ms). For this purpose a combination of methods are used, including nonadiabatic molecular dynamics, classical dynamics on the ground electronic state surface, and a kinetic description for the final evaporative cascade. The present multiscale protocol shows that, although the clusters are strongly out of equilibrium upon excitation, the long-time properties appear as statistical already after 1 ps.
Calvo
F
F
Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Paul Sabatier, 118 Route de Narbonne, F31062, Toulouse Cedex, France. fcalvo@lasim.univ-lyon1.fr
Bonhommeau
D
D
Parneix
P
P
D007700:Kinetics; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory