Počet záznamů: 1

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

  1. 1.
    0360829 - UFCH-W 2012 RIV US eng J - Článek v odborném periodiku
    Svrčková, P. - Vítek, A. - Karlický, F. - Paidarová, Ivana - Kalus, R.
    Theoretical modeling of ionization energies of argon clusters: Nuclear delocalization effects.
    Journal of Chemical Physics. Roč. 134, č. 22 (2011), s. 224310 ISSN 0021-9606
    Výzkumný záměr: CEZ:AV0Z40400503
    Klíčová slova: rare-gas clusters * electron-impact ionization * helium clusters
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.333, rok: 2011

    Temperature 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]
    Trvalý link: http://hdl.handle.net/11104/0198286