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

¹ Institute of Geonics of the AS CR, v.v.i. - Studentská 1768, 708 00 Ostrava, Czech Republic, EU
² Institute of Clean Technologies for Mining and Utilization of Raw Materials for Energy Use Studentská 1768, 708 00 Ostrava, Czech Republic, EU
³ Department of Physics, Faculty of Sciences, University of Ostrava - 30. dubna 22, 701 03 Ostrava, Czech Republic, EU
⁴ Faculté des Sciences, Université du Maine - 72085 Le Mans Cedex 9, France, EU
⁵ Centre of Excellence IT4Innovations and Department of Applied Mathematics, VŠB - Technical University of Ostrava - 17. listopadu 15, 708 33 Ostrava, Czech Republic, EU
⁶ LCPQ and UMR5626 du CNRS, IRSAMC, Université de Toulouse - 118 route de Narbonne, 31062 Toulouse Cedex, France, EU

^a janecek@ugn.cas.cz

Received: 19 December 2011
Accepted: 30 March 2012

Abstract

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 Kr₄⁺ and to some extent also for Xe₄⁺.