Academic Journal
Theoretical modeling of ionization energies of argon clusters: Nuclear delocalization effects
| العنوان: | Theoretical modeling of ionization energies of argon clusters: Nuclear delocalization effects |
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| المؤلفون: | Svrčková, P., Vítek, A., Karlický, F., Paidarová, I. (Ivana), Kalus, R. |
| سنة النشر: | 2011 |
| المجموعة: | The Czech Academy of Sciences: Publication Activity (ASEP) / Akademie věd ČR - Publikační činnost |
| مصطلحات موضوعية: | rare-gas clusters, electron-impact ionization, helium clusters |
| الوصف: | 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] |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| تدمد: | 0021-9606 1089-7690 |
| Relation: | urn:pissn: 0021-9606; urn:eissn: 1089-7690; http://hdl.handle.net/11104/0198286 |
| DOI: | 10.1063/1.3599052 |
| الاتاحة: | https://doi.org/10.1063/1.3599052 http://hdl.handle.net/11104/0198286 |
| رقم الانضمام: | edsbas.453CE5D3 |
| قاعدة البيانات: | BASE |
| تدمد: | 00219606 10897690 |
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| DOI: | 10.1063/1.3599052 |