Ultrafast charge migration following valence ionization of 4-methylphenol: jumping over the aromatic ring
Electronic many-body effects alone can be responsible for the migration of a positive charge created upon ionization in molecular systems. Here, we report an ultrafast charge migration taking place after valence ionization of the molecule 4-methylphenol. The results obtained by a fully ab initio met...
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| Main Authors: | , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
7 May 2010
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| In: |
The journal of physical chemistry. A, Molecules, clusters, and aerosols
Year: 2010, Volume: 114, Issue: 33, Pages: 8676-8679 |
| ISSN: | 1520-5215 |
| DOI: | 10.1021/jp101256n |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/jp101256n
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| Author Notes: | Alexander I. Kuleff, Siegfried Lünnemann, and Lorenz S. Cederbaum |
| Summary: | Electronic many-body effects alone can be responsible for the migration of a positive charge created upon ionization in molecular systems. Here, we report an ultrafast charge migration taking place after valence ionization of the molecule 4-methylphenol. The results obtained by a fully ab initio methodology show that the positive charge localized initially on the methyl group can migrate to the hydroxyl group in less than 2 fs jumping over the whole aromatic ring. |
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| Item Description: | Gesehen am 08.03.2023 |
| Physical Description: | Online Resource |
| ISSN: | 1520-5215 |
| DOI: | 10.1021/jp101256n |