Isomer specific evaporation rates: The case of aniline–Ar2

This paper reports the results of molecular dynamics (MD) simulations of isomerization and evaporation processes of the aniline–Ar2 cluster. The trajectory results are analyzed in terms of a simple unimolecular kinetics scheme in order to extract isomer-specific evaporation rate constants. The less stable isomer, denoted (2/0) is found to have an evaporation rate constant that is about 25% smaller than that for the more stable isomer, (1/1). This result is explained in terms of the densities of states associated with each isomer. We present preliminary results on the aniline–Ar3 cluster and connect this latter system to possible experiments.