Electron correlation as the driving force for charge transfer: charge migration following ionization in N-methyl acetamide

J Phys Chem A. 2005 Jan 27;109(3):409-14. doi: 10.1021/jp046232s.

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.

MeSH terms

  • Acetamides / chemistry*
  • Electrons*
  • Ions / chemistry*
  • Models, Molecular
  • Molecular Structure
  • Time Factors

Substances

  • Acetamides
  • Ions
  • N-methylacetamide