CO2 isolated line shapes by classical molecular dynamics simulations: Influence of the intermolecular potential and comparison with new measurementsWe use three-dimensional classical molecular dynamics to simulate femtosecond time-resolved experiments on the caging dynamics of I 2 in rare gas environments ͓Wan et al., J. Chem. Phys. 106, 4353 ͑1997͔͒. The calculated pump-probe signals are in excellent agreement with experiment. Prominent oscillatory structures as observed in the pump-probe signals are interpreted in terms of caustics which appear in the classical bound state dynamics of the caged molecules. The results confirm conclusions based on a simple statistical model which treats the collisions as random perturbations involving hard sphere scattering.