Fragmentation processes of small rare-gas cluster cations, RgN(+), have been studied using semi-classical mean-field (MF) methods to treat their dynamics and diatomics-in-molecules (DIM) methods for the description of intra-cluster interactions. Quantum decoherence processes have also been included via semi-classical schemes.
It has been shown that the MF methods can yield rather realistic predictions, despite the known fact that they often produce unphysical mixtures of states (non-integer charges of fragments in our calculations), if semi-classical trajectories are treated statistically. The inclusion of quantum decoherence leads to further improvement of numerical data, among others, by removing fragmentary charges of decay products obtained within the MF approach and by bringing the numerical data closer to the experiment.
Photodissociation of argon, krypton, and xenon ionic trimers, photodissociation of ionic argon pentamers, as well as post-ionization fragmentation of argon, krypton, and xenon trimers will be briefly discussed as particular examples of such calculations.