title: Electron correlation as the driving force for charge transfer: charge migration following ionization in N-methyl acetamide.
abstract: A hole charge created in a molecule, for instance, by ionization, can migrate through the system solely driven by electron correlation. The migration of a hole charge following ionization in N-methyl acetamide (a molecular system containing a peptide bond) is investigated. The initial hole charge is localized at one specific site of the molecule. Ab initio calculations show that nearly 90% of the hole migrates to a remote site of the molecule in 4.2 fs. This migration of charge is highly efficient and ultrafast. The underlying mechanism for this migration of a hole charge is identified and compared with a simple model.
authors.affiliation: Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany. holger.hennig@tc.pci.uni-hedelberg.de
authors.forename: Holger
authors.initials: H
authors.lastname: Hennig
authors.forename: Jörg
authors.initials: J
authors.lastname: Breidbach
authors.forename: Lorenz S
authors.initials: LS
authors.lastname: Cederbaum
mesh_terms: D000081:Acetamides / Q000737:chemistry*; D004583:Electrons; D007477:Ions / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D013997:Time Factors
chemical_list: D000081:Acetamides; D007477:Ions; C018595:N-methylacetamide