Electron correlation as the driving force for charge transfer: charge migration following ionization in N-methyl acetamide.
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.
Hennig
Holger
H
Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany. holger.hennig@tc.pci.uni-hedelberg.de
Breidbach
Jörg
J
Cederbaum
Lorenz S
LS
D000081:Acetamides / Q000737:chemistry*; D004583:Electrons; D007477:Ions / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D013997:Time Factors
D000081:Acetamides; D007477:Ions; C018595:N-methylacetamide