Size Evolution of Photoabsorption Spectra of Small Clusters: A Computational Study |
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| Authors: | Rajko Ćosić Aleš Vítek Martina Ćosićová René Kalus |
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| Institution: | 1. IT4Innovations National Supercomputing Center, VŠB – Technical University of Ostrava, 17. listopadu 2172/15, 708 00 Ostrava – Poruba, Czech Republic;2. Department of Mathematics, Faculty of Civil Engineering, VŠB – Technical University of Ostrava, 17. listopadu 2172/15, 708 00 Ostrava – Poruba, Czech Republic;3. Department of Applied Mathematics, Faculty of Electrical Engineering and Computer Science, VŠB – Technical University of Ostrava, 17. listopadu 2172/15, 708 00 Ostrava – Poruba, Czech Republic |
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| Abstract: | Photoabsorption spectra of  clusters, N=5–9, have been calculated using a diatomics-in-molecules like electronic structure model and a path-integral Monte Carlo sampling method. A qualitative change in the calculated spectra has been observed at N=9, which has been interpreted in terms of a structural transformation in the clusters consisting in a transition from trimer-like ionic cores observed for N≤7 to dimer-like ionic cores prevailing in  through an intermediate state (comparable abundances of both types of ionic cores) observed in  . The calculated spectra have been thoroughly compared with an earlier calculation on  ,  , and  reported from our group and data available for the same cluster sizes from an experiment. |
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| Keywords: | charged helium clusters photoabsorption spectra geometric structure path-integral Monte Carlo diatomics-in-molecules |
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