Multiscale non-adiabatic dynamics with radiative decay, case study on the post-ionization fragmentation of rare-gas tetramers

A novel multiscale method introducing radiative decay in realistic simulations of complex systems involving metastable states is proposed in order to address the competition between non-radiative and radiative processes. Specific implementation of the proposed method is used in a case study of the post-ionization fragmentation of heavier rare-gas tetramers considered for very long times. The present multiscale approach allows to take into account the non-adiabatic dynamics typically in tens of picoseconds as well as radiative decay typically in the microsecond regime. Agreement with experimental findings that mainly monomer ion fragments are produced is found here for the first time for Kr... and to some extent also for Xe... (ProQuest: ... denotes formulae/symbols omitted.)