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 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.
Kuleff
Alexander I
AI
Theoretische Chemie, PCI, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany. alexander.kuleff@pci.uni-heidelberg.de
Lünnemann
Siegfried
S
Cederbaum
Lorenz S
LS
D003198:Computer Simulation; D003408:Cresols / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory
D003408:Cresols; C032538:4-cresol