Ultrafast charge migration following valence ionization of 4-methylphenol

• Verfasst von: Kuleff, Alexander I. [VerfasserIn]
• Verfasst von: Lünnemann, Siegfried [VerfasserIn]
• Verfasst von: Cederbaum, Lorenz S. [VerfasserIn]
• Titel: Ultrafast charge migration following valence ionization of 4-methylphenol
• Titelzusatz: jumping over the aromatic ring
• Verf.angabe: Alexander I. Kuleff, Siegfried Lünnemann, and Lorenz S. Cederbaum
• E-Jahr: 2010
• Jahr: 7 May 2010
• Umfang: 4 S.
• Fussnoten: Gesehen am 08.03.2023
• Titel Quelle: Enthalten in: The journal of physical chemistry <Washington, DC> / A
• Ort Quelle: Washington, DC : American Chemical Society, 1997
• Jahr Quelle: 2010
• Band/Heft Quelle: 114(2010), 33 vom: Mai, Seite 8676-8679
• ISSN Quelle: 1520-5215
• DOI: doi:10.1021/jp101256n
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1838576916

Abstract

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.