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Theoretical modeling of ionization energies of argon clusters: Nuclear delocalization effects

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    SYSNO ASEP0360829
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleTheoretical modeling of ionization energies of argon clusters: Nuclear delocalization effects
    Author(s) Svrčková, P. (CZ)
    Vítek, A. (CZ)
    Karlický, F. (CZ)
    Paidarová, Ivana (UFCH-W) RID, ORCID
    Kalus, R. (CZ)
    Source TitleJournal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
    Roč. 134, č. 22 (2011), s. 224310
    Number of pages6 s.
    Languageeng - English
    CountryUS - United States
    Keywordsrare-gas clusters ; electron-impact ionization ; helium clusters
    Subject RIVCF - Physical ; Theoretical Chemistry
    CEZAV0Z40400503 - UFCH-W (2005-2011)
    UT WOS000291660200017
    DOI10.1063/1.3599052
    AnnotationTemperature dependence of vertical ionization energies is modeled for small argon clusters (N <= 13) using classical parallel-tempering Monte Carlo methods and extended interaction models based on the diatomics-in-molecules approach. Quantum effects at the zero temperature are also discussed in terms of zero-point nuclear vibrations, either at the harmonic approximation level or at the fully anharmonic level using the diffusion Monte Carlo calculations. Both approaches lead to a considerable improvement of the theoretical predictions of argon clusters ionization energies and represent a realistic way of modeling of ionization energies for weakly bound and floppy complexes in general. A thorough comparison with a recent electron-impact experiment [O.Echt et al., J. Chem. Phys. 123, 084313 (2005)] is presented and a novel interpretation of the experimental data is proposed. (C) 2011 American Institute of Physics. [doi:10.1063/1.3599052]
    WorkplaceJ. Heyrovsky Institute of Physical Chemistry
    ContactMichaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
    Year of Publishing2012
Number of the records: 1  

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