Hemiquantal molecular dynamics; DIM; rare gas; cluster; cation; fragmentation; evaporation

Hemiquantal molecular dynamics with the whole DIM basis (HWD) has been applied in a theoretical study of behavior and properties of small singly ionized homogeneous rare gas clusters. Semi-empirical diatomics-in-molecules approach with some extensions (spin-orbit coupling, the most important three body forces) has been used for modeling the intracluster interactions. Two basic problems are solved: 1) fragmentation of a suddenly ionized neutral cluster and 2) monomer evaporation due to gradual heating of the ionized cluster. The dissociation time, distribution of charge and kinetic energy among dissociated fragments, caloric curves and evaporation temperatures have been gained as main results. Dependence of the results on the DIM extensions used, as they are switched on and off, has been explored.

Hemiquantal molecular dynamics with the whole DIM basis (HWD) has been applied in a theoretical study of behavior and properties of small singly ionized homogeneous rare gas clusters. Semi-empirical diatomics-in-molecules approach with some extensions (spin-orbit coupling, the most important three body forces) has been used for modeling the intracluster interactions. Two basic problems are solved: 1) fragmentation of a suddenly ionized neutral cluster and 2) monomer evaporation due to gradual heating of the ionized cluster. The dissociation time, distribution of charge and kinetic energy among dissociated fragments, caloric curves and evaporation temperatures have been gained as main results. Dependence of the results on the DIM extensions used, as they are switched on and off, has been explored.