Multiscale approach combining nonadiabatic dynamics with long-time radiative and non-radiative decay: Dissociative ionization of heavy rare-gas tetramers revisited

0388544 - ÚGN 2013 RIV US eng J - Journal Article
Janeček, Ivan - Janča, T. - Naar, P. - Kalus, R. - Gadéa, F. X.
Multiscale approach combining nonadiabatic dynamics with long-time radiative and non-radiative decay: Dissociative ionization of heavy rare-gas tetramers revisited.
Journal of Chemical Physics. Roč. 138, č. 4 (2013), s. 1-12. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT ED2.1.00/03.0082
Institutional support: RVO:68145535
Keywords : atomic clusters * electromagnetic decays * electron impact dissociation * electron impact ionisation * isomerism * krypton * nonradiative transitions * xenon
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.122, year: 2013
http://jcp.aip.org/resource/1/jcpsa6/v138/i4/p044303_s1?isAuthorized=no

A multiscale approach is proposed to address short-time nonadiabatic dynamics and long-time decay. We show the role of both radiative and non-radiative processes in cluster decay mechanisms on examples of rare-gas cluster fragmentation after electron impact ionization. Nonadiabatic molecular dynamics is used as an efficient tool for theoretical study on femto- and picosecond scales and a multiscale approach based on kinetic rates of radiative as well as non-radiative transitions, both considered as parallel reaction channels, is used for the analysis of the long-time system relaxation spanning times over microseconds to infinity.While the radiative processes are typically slow, the system relaxation through non-radiative electronic transitions connected with electron-nuclear interchange of energy may, on the other hand, significantly vary in kinetic rates according to kinetic couplings between relevant adiabatic states.
Permanent Link: http://hdl.handle.net/11104/0217446