Simulation of the Ar3+ absorption spectrum using Molecular Dynamics Original Research Article

An approach for the simulation of the Ar3+ spectrum in a large energy range based on DIM and Molecular Dynamics is developed and validated performing severe comparisons to the existing accurate calculations and experimental results. The use of the method is facilitate when the system presents an ergodic classical behaviour. The present study confirms the previous assignments and shows that the UV band is mainly due to dimeric core contributions allowed by the internal energy of the cluster. Noticeable temperature effects are observed particularly for the relative intensities of the various bands. The method can be applied to larger clusters and corresponds to the preliminary step for the complete photodissociation study.