Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France

Accueil > Séminaires > 2014

Local Density Friction and Surface Hopping Studies of Non-adiabatic Effects at Molecular Scattering from Metal Surfaces

Alexander Kandratsenka, Max-Planck-Institut für Biophysikalische Chemie (Göttingen, Allemagne)

Séminaire LCAR/LCPQ

Salle de séminaire IRSAMC

Recent experimental studies of atomic (H) an molecular (NO) scattering
from metal (Au) surfaces show unambiguously the important role of
non-adiabatic effects in energy exchange between projectile and surface
degrees of freedom. I discuss two approaches endeavored to
quantitatively describe and understand those effects in microscopic
detail : a Local Density Friction Approximation (LDFA) and an
Independent-Electron Surface Hopping (IESH) method. The former considers
the interaction between projectile translational degrees of freedom and
electron-hole pairs of a metal in framework of friction theory with
electron density dependent friction coefficient. The latter approach
describes the non-adiabatic dynamics of electrons of the metal
conduction band explicitly, thus, going beyond perturbative frictional
approach in studying vibrational excitation and de-excitation at the
metal surface.