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Postionization fragmentation of rare-gas trimers revisited with new theoretical approaches
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SYSNO ASEP 0333670 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Postionization fragmentation of rare-gas trimers revisited with new theoretical approaches Title Fragmentace trimerů vzácných plynů po ionizaci zkoumaná novým teoretickým přístupem Author(s) Janeček, I. (CZ)
Cintavá, S. (CZ)
Hrivňák, D. (CZ)
Kalus, R. (CZ)
Fárník, Michal (UFCH-W) RID, ORCID
Gadea, F. X. (FR)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 131, č. 11 (2009), s. 114306Number of pages 9 s. Language eng - English Country US - United States Keywords molecular dynamics ; electron-impact ; physical properties Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA401870702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000270097400021 DOI 10.1063/1.3224855 Annotation A new theoretical approach is presented for the general treatment of nonadiabatic hybrid dynamics mixing classical and quantum approach and applied to the postionization of rare-gas trimers. There was an important disagreement between trajectory surface hopping TSH or mean field MF approaches and the experimental results; noteworthy, with the new method qualitative and almost quantitative agreement is found for the fragmentation ratios of ionic monomers and dimers. For the first time in the theory as in the experiment, the dimers prevail for argon while monomers strongly dominate for the heavier rare gases, krypton and xenon. A new compromise between MF and TSH approaches is proposed and the new method is found quite robust with results not too sensitive to various possible implementations. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2010
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