Spectroscopy of H2 physisorbed on a Cu(100) surface

C. Houriez (1) , Alexander Mitrushchenkov (1) , Marie Guitou (1) , Gilberte Chambaud (1)

1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

Rotation and vibration energy levels of a H2 molecule physisorbed on a Cu(100) surface are calculated, using a 2D potential energy function determined with high level electronic calculations and a cluster model to represent the Cu surface.

Domaines: Chimie théorique et/ou physique

C. Houriez, Alexander Mitrushchenkov, Marie Guitou, Gilberte Chambaud. Spectroscopy of H2 physisorbed on a Cu(100) surface. CODECS- Workshop, Apr 2013, MADRID, Spain. ⟨hal-00813013⟩