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Fragmentation of KrN+ clusters after electron impact ionization II. Long-time dynamics simulations of Kr7+ evolution and the role of initial electronic excitation
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SYSNO ASEP 0478084 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Fragmentation of KrN+ clusters after electron impact ionization II. Long-time dynamics simulations of Kr7+ evolution and the role of initial electronic excitation Author(s) Janeček, Ivan (UGN-S) RID
Stachoň, M. (CZ)
Gadéa, F. X. (FR)
Kalus, R. (CZ)Number of authors 4 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 19, č. 37 (2017), s. 25423-25440Number of pages 19 s. Publication form Online - E Language eng - English Country GB - United Kingdom Keywords atomic clusters ; molecular physics ; computer simulations Subject RIV CF - Physical ; Theoretical Chemistry OECD category Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) R&D Projects ED2.1.00/03.0082 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) LO1406 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Institutional support UGN-S - RVO:68145535 UT WOS 000412271600020 DOI 10.1039/C7CP03940A Annotation Long time simulations, up to 100 ns, have been performed for the fragmentation of Kr7+ clusters after electron impact ionization. They rely on DIM approaches and hybrid non-adiabatic dynamics combining mean field and decoherence driven either by Tully fewest switches (TFS) algorithm or through electronic amplitude (AMP) calculations. With both methods, for the first time, when the initial electronic excited state belongs to group II correlating to P1/2 atomic ions, the fragmentation ratio in mainly monomer and dimer ions agrees very well with known experimental results. A complex non-adiabatic dynamics is found where initial neutral monomer evaporations due to gradual deexcitation over electronic states of group II are followed by a non-adiabatic transition across a wide energy gap of the spin–orbit origin to electronic states of group I. The resulting excess of kinetic energy causes the final fragmentation of charged intermediate fragments to stable ionic monomers or dimers. Characteristic times of these processes have been estimated. The kinetic energy distribution of the neutral and ionic monomers (the dominating final fragments) has been analyzed in detail. Interestingly they exhibit some signature of the initial excited electronic state which could allow for an experimental identification. Workplace Institute of Geonics Contact Lucie Gurková, lucie.gurkova@ugn.cas.cz, Tel.: 596 979 354 Year of Publishing 2018 Electronic address http://pubs.rsc.org/en/content/articlelanding/2014/cp/c7cp03940a#!divAbstract
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