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

0377093 - ÚGN 2013 RIV FR eng J - Journal Article
Janeček, Ivan - Janča, T. - Naar, P. - Renard, F. - Kalus, R. - Gadea, F. X.
Multiscale non-adiabatic dynamics with radiative decay, case study on the post-ionization fragmentation of rare-gas tetramers.
EPL. Roč. 10, č. 3 (2012), 33001p1-33001p6. ISSN 0295-5075. E-ISSN 1286-4854
R&D Projects: GA MŠMT ED2.1.00/03.0082; GA MŠMT(CZ) ED1.1.00/02.0070
Institutional research plan: CEZ:AV0Z30860518
Keywords : atomic clusters * molecular physics * computer simulations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.260, year: 2012
http://arxiv.org/pdf/1202.3846v2.pdf

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+.
Permanent Link: http://hdl.handle.net/11104/0209345