Fragmentation of KrN+ clusters after electron impact ionization. Short-time dynamics simulations and approximate multi-scale treatment

0469198 - ÚGN 2018 RIV GB eng J - Článek v odborném periodiku
Janeček, Ivan - Naar, P. - Stachoň, M. - Gadéa, F. X. - Kalus, R.
Fragmentation of KrN+ clusters after electron impact ionization. Short-time dynamics simulations and approximate multi-scale treatment.
Physical Chemistry Chemical Physics. Roč. 19, č. 4 (2017), s. 2778-2790. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA MŠMT ED2.1.00/03.0082; GA MŠMT(CZ) LO1406
Institucionální podpora: RVO:68145535
Klíčová slova: atomic clusters * molecular physics * computer simulations
Obor OECD: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impakt faktor: 3.906, rok: 2017
http://pubs.rsc.org/en/content/articlelanding/2017/cp/c6cp07479k#!divAbstract

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 localized 2P1/2 positive 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 s 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.

Trvalý link: http://hdl.handle.net/11104/0267024