Towards Complete and Realistic Studies for Rare-Gas Ionic Clusters, the Ar ⁺₃ Example

(Received 21 April 1995, accepted in final form 14 September 1995)

Abstract
The approach we have developped for the ab initio simulation of rare-gas ionic clusters is reviewed and applied to Ar ⁺₃. It is based on a DIM (Diatomic In Molecules) modelling for the electronic Hamiltonian and transition dipole moments, on approximate estimations for the absorption spectrum and a HWD (Hemiquantal dynamics with the Whole DIM basis) treatment of the fragmentation dynamics. The theoretical study is devoted to three basic aspects: the structure of the ions, their absorption spectrum and their fragmentation dynamics. These aspects correspond respectively to equilibrium, short time and long time dynamics. The results for Ar ⁺₃ are reviewed (structure, visible spectrum, photofragmentation dynamics, kinetic energy distribution of photofragments) and in addition new ones for the UV absorption spectrum are presented and discussed.