EXPERIMENT VERSUS MOLECULAR-DYNAMICS SIMULATION - SPECTROSCOPY OF BA-(AR)N CLUSTERS

This work presents a quantitative comparison between experiment and mo lecular dynamics simulations for the excitation spectra of large van d er Waals clusters. The emission and excitation spectra of mixed Ba(Ar) n clusters have been obtained for average cluster sizes ranging betwee n 300 and 4000. The simulation is performed by using classical dynamic s and pairwise additive potentials for two cases corresponding to the barium atom at the surface or inside the argon cluster. A very good ag reement with the experiment is found when the barium atom is at the su rface.