Počet záznamů: 1
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 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Fragmentation of KrN+ clusters after electron impact ionization II. Long-time dynamics simulations of Kr7+ evolution and the role of initial electronic excitation Tvůrce(i) Janeček, Ivan (UGN-S) RID
Stachoň, M. (CZ)
Gadéa, F. X. (FR)
Kalus, R. (CZ)Celkový počet autorů 4 Zdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 19, č. 37 (2017), s. 25423-25440Poč.str. 19 s. Forma vydání Online - E Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova atomic clusters ; molecular physics ; computer simulations Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect) CEP ED2.1.00/03.0082 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy LO1406 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy Institucionální podpora UGN-S - RVO:68145535 UT WOS 000412271600020 DOI 10.1039/C7CP03940A Anotace 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. Pracoviště Ústav geoniky Kontakt Lucie Gurková, lucie.gurkova@ugn.cas.cz, Tel.: 596 979 354 Rok sběru 2018 Elektronická adresa http://pubs.rsc.org/en/content/articlelanding/2014/cp/c7cp03940a#!divAbstract
Počet záznamů: 1