Size effect in correlation-driven charge migration in correlation bands of alkyne chains
Correlation-driven charge migration initiated by inner-valence ionization leading to the population of the correlation bands of alkyne chains containing between 4 and 12 carbon atoms is explored through ab initio simulations. Scaling laws are observed, both for the time scale of the charge migration...
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| Main Authors: | , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
11 January 2024
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| In: |
The journal of physical chemistry. A, Molecules, clusters, and aerosols
Year: 2024, Volume: 128, Issue: 1, Pages: 163-169 |
| ISSN: | 1520-5215 |
| DOI: | 10.1021/acs.jpca.3c06776 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/acs.jpca.3c06776 Verlag, lizenzpflichtig, Volltext: https://pubs.acs.org/doi/10.1021/acs.jpca.3c06776 
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| Author Notes: | Enguerran Belles, Franck Rabilloud, Alexander I. Kuleff and Victor Despré |
| Summary: | Correlation-driven charge migration initiated by inner-valence ionization leading to the population of the correlation bands of alkyne chains containing between 4 and 12 carbon atoms is explored through ab initio simulations. Scaling laws are observed, both for the time scale of the charge migration and for the slope of the density of states of the correlation bands. These can be used for predicting the relaxation time scale in much larger systems from the same molecular family and for finding promising candidates for the development of an attochemistry scheme taking advantages of the specificity of the dynamics in the correlation bands of molecules. |
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| Item Description: | Online verfügbar: 27. Dezember 2023 Gesehen am 07.03.2024 |
| Physical Description: | Online Resource |
| ISSN: | 1520-5215 |
| DOI: | 10.1021/acs.jpca.3c06776 |