A full quantum study of the vibrational predissociation mechanisms in Ar3+ cluster Original Research Article

The vibrational predissociation is investigated as a possible pathway of fragmentation for the Ar3+ cluster in its ground electronic state. The potential energy surface was computed before, using density functional methods, and includes all the relevant nuclear degrees of freedom. Around the energies of variationally calculated zero-order metastable levels, close-coupling equations describing dissociative continuum states were solved. The overlap between quasi-discrete and continuum wavefunctions allows, according to Fanoʹs theory, a precise estimate of resonance energies and associated lifetimes. A dynamical approximation which diabatically select one specific vibrational level of the dimer core along the process and further makes use of the Fermi Golden Rule, the DGR approximation, is also employed.