Electron correlation as the driving force for charge transfer: charge migration following ionization in N-methyl acetamide |
| |
Authors: | Hennig Holger Breidbach Jörg Cederbaum Lorenz S |
| |
Institution: | Theoretische Chemie, Physikalisch-Chemisches Institut, Universit?t Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany. holger.hennig@tc.pci.uni-hedelberg.de |
| |
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. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|