ISOMER SPECIFIC EVAPORATION RATES - THE CASE OF ANILINE-AR-2

摘要

This paper reports the results of molecular dynamics (MD) simulations of isomerization and evaporation processes of the aniline-Ar-2 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-Ar-3 cluster and connect this latter system to possible experiments. (C) 1996 American Institute of Physics. [References: 54]