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Theoretical modeling of ionization energies of argon clusters: Nuclear delocalization effects
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SYSNO ASEP 0360829 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Theoretical 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 Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 134, č. 22 (2011), s. 224310Number of pages 6 s. Language eng - English Country US - United States Keywords rare-gas clusters ; electron-impact ionization ; helium clusters Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000291660200017 DOI 10.1063/1.3599052 Annotation 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] Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2012
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