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Accueil > Événements > Séminaires 2014

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

Alexander Kandratsenka Department of Dynamics at Surfaces Max-Planck-Institut für biophysikalische Chemie, Göttingen

Séminaire commun LCAR-LCPQ

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.