Determination of kinetic properties in unimolecular dissociation of complex systems from graph theory based analysis of an ensemble of reactive trajectories

In this paper, we report how graph theory can be used to analyze an ensemble of independent molecular trajectories, which react during the simulation time-length, and obtain structural kinetic information. This method is totally general here applied prototypical case gas phase fragmentation protonated cyclo-di-glycine. methodology allows us whole set trajectories in automatic computer-based way without need visual inspection but by getting all needed particular, not only determine appearance different products intermediates also characterize corresponding kinetics. The use colored canonical labeling for correct characterization chemical species involved. present case, simulations consist unimolecular at constant energy such that from rate constants energies, threshold obtained both global specific pathways. approach ion–molecule complexes, likely through a roaming mechanism, properly taking into account elusive nature species. Finally, it possible directly theoretical mass spectrum fragmenting if reacting system ion as example.