VIBRATIONAL-ENERGY TRANSFER IN A ONE-DIMENSIONAL CHAIN OF DIATOMIC-MOLECULES

A one-dimensional chain of ten diatomic molecules under a constant positive pressure has been studied by molecular dynamics simulation based on classical mechanics. The decay of energy from an excited diatomic molecule to the surrounding diatomic molecules and to the intermolecular bonds has been monitored and compared with microcanonical statistical final state distributions obtained by Monte Carlo simulation. The dynamics of the decay process and the non-monotonic energy dependence of the rate constant are explained in terms of the collective motion of the molecular chain. The corresponding picture of energy transfer from a collisional point of view is considered. Comparison of diatomic and polymeric chains is made.