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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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Hauptverfasser: Kuleff, Alexander I. (VerfasserIn) , Lünnemann, Siegfried (VerfasserIn) , Cederbaum, Lorenz S. (VerfasserIn)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 7 May 2010
In: The journal of physical chemistry. A, Molecules, clusters, and aerosols
Year: 2010, Jahrgang: 114, Heft: 33, Pages: 8676-8679
ISSN:1520-5215
DOI:10.1021/jp101256n
Online-Zugang:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1021/jp101256n
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Verfasserangaben:Alexander I. Kuleff, Siegfried Lünnemann, and Lorenz S. Cederbaum
Beschreibung
Zusammenfassung: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.
Beschreibung:Gesehen am 08.03.2023
Beschreibung:Online Resource
ISSN:1520-5215
DOI:10.1021/jp101256n

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