Charge migration in different conformers of glycine: The role of nuclear geometry

The migration of hole charge created via ionization of the main conformers of the gaseous amino acid glycine is studied. The migration is ultrafast and is mediated solely by many-electron effects, i.e. electronic correlation and relaxation. The influence of the nuclear geometry is investigated by studying the three most abundant conformers of glycine. It is shown that the electron dynamics following ionization can be dramatically different for the different conformers. To facilitate the discussion of the charge migration, the ionization spectra of the conformers are computed as well. (c) 2007 Elsevier B.V. All rights reserved.