Size Evolution of Photoabsorption Spectra of Small Clusters: A Computational Study
Status PubMed-not-MEDLINE Language English Country Germany Media print-electronic
Document type Journal Article
Grant support
Ministry of Education, Youth and Sports of the Czech Republic
LQ1602
National Programme of Sustainability
90140
National Programme of Sustainability
SP2023/067
National Programme of Sustainability
IT4I-10-5
IT4Innovations National Supercomputing Center of the Czech Republic
OPEN-8-8
IT4Innovations National Supercomputing Center of the Czech Republic
OPEN-25-33
IT4Innovations National Supercomputing Center of the Czech Republic
OPEN-25-37
IT4Innovations National Supercomputing Center of the Czech Republic
DD-23-39
IT4Innovations National Supercomputing Center of the Czech Republic
- Keywords
- charged helium clusters, diatomics-in-molecules, geometric structure, path-integral Monte Carlo, photoabsorption spectra,
- Publication type
- Journal Article MeSH
Photoabsorption spectra of He N + ${{\rm{He}}_N^ + }$ 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 He 9 + ${{\rm{He}}_9^ + }$ through an intermediate state (comparable abundances of both types of ionic cores) observed in He 8 + ${{\rm{He}}_8^ + }$ . The calculated spectra have been thoroughly compared with an earlier calculation on He 3 + ${{\rm{He}}_3^ + }$ , He 4 + ${{\rm{He}}_4^ + }$ , and He 10 + ${{\rm{He}}_{10}^ + }$ reported from our group and data available for the same cluster sizes from an experiment.
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