Theoretical modeling of ionization energies of argon clusters: nuclear delocalization effects |
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Authors: | Svrčková Pavla Vítek Aleš Karlický František Paidarová Ivana Kalus René |
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Institution: | Department of Physics, University of Ostrava, 30. dubna 22, 701 03 Ostrava, Czech Republic. |
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Abstract: | 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. |
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