Počet záznamů: 1
Fragmentation of KrN+ clusters after electron impact ionization. Short-time dynamics simulations and approximate multi-scale treatment
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SYSNO ASEP 0469198 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. Short-time dynamics simulations and approximate multi-scale treatment Tvůrce(i) Janeček, Ivan (UGN-S) RID
Naar, P. (CZ)
Stachoň, M. (CZ)
Gadéa, F. X. (FR)
Kalus, R. (CZ)Celkový počet autorů 5 Zdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 19, č. 4 (2017), s. 2778-2790Poč.str. 13 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 000394940400015 DOI 10.1039/c6cp07479k Anotace 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.
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/2017/cp/c6cp07479k#!divAbstract
Počet záznamů: 1