title: Fragmentation of KrN+clusters after electron impact ionization. Short-time dynamics simulations and approximate multi-scale treatment.
abstract: Post-ionization fragmentation of small ionic krypton clusters, KrN+(N = 3-13), has been investigated using a semiclassical non-adiabatic dynamics approach consisting of classical treatment of atomic nuclei and full quantum treatment of electrons, and an extended diatomics-in-molecules model including the spin-orbit coupling as well as leading three-body interaction corrections. Electronic quantum decoherence has also been considered via a simplified scheme proposed previously. The positive charge has been initially localized on a randomly selected atom in the form of a localized2P1/2positive hole. It follows from the calculations that the data are not converged at timescales usually considered in dynamical calculations (t = 200 ps in this work) and that an extension to t ≈ 1 μs is needed. An approximate multi-scale treatment developed recently has been used to provide such an extension of the output of dynamical calculations. A qualitative agreement with available experimental data has been achieved, in particular, the experimental observation that the monomer fragment, Kr+, completely dominates has been reproduced. Interestingly, stabilized neutral dimer and trimer fragments have been observed in our calculations at non-negligible abundances despite extremely weak bonding in these species.
authors.affiliation: Institute of Geonics of the AS CR, v.v.i., and Institute of Clean Technologies for Mining and Utilization of Raw Materials for Energy Use, Studentská 1768, 708 00 Ostrava, Czech Republic. Ivan.Janecek@ugn.cas.cz.
authors.forename: Ivan
authors.identifier: http://orcid.org/0000-0002-6984-977X
authors.initials: I
authors.lastname: Janeček
authors.affiliation: Department of Physics, Faculty of Sciences, University of Ostrava, 30. dubna 22, 701 03 Ostrava, Czech Republic.
authors.forename: Pavel
authors.initials: P
authors.lastname: Naar
authors.affiliation: IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava, Czech Republic.
authors.forename: Martin
authors.initials: M
authors.lastname: Stachoň
authors.affiliation: LCPQ and UMR5626 du CNRS, IRSAMC, Université de Toulouse, 118 route de Narbonne, 31062 Toulouse Cedex, France. gadea@irsamc.ups-tlse.fr.
authors.forename: Florent Xavier
authors.initials: FX
authors.lastname: Gadea
authors.affiliation: IT4Innovations National Supercomputing Center and Department of Applied Mathematics, VŠB - Technical University of Ostrava, 17. listopadu 15, 708 33 Ostrava, Czech Republic. Rene.Kalus@vsb.cz.
authors.forename: René
authors.initials: R
authors.lastname: Kalus