Experimental and theoretical study of rotationally inelastic diffraction of D2from NiAl(110).

We present a detailed experimental and theoretical study of elastic and rotationally inelastic diffraction of D2from NiAl(110) in the energy range 85–150 meV. The experiments were performed using a high-resolution, fixed angle geometry apparatus. Quantum and classical dynamical calculations were performed by using a six-dimensional potential energy surface constructed upon interpolation of a set of DFT (density functional theory) data. We show that, although elastic diffraction peak intensities are accurately described by theory in the whole range of incidence energies and angles explored, significant discrepancies are obtained for RID peaks, especially for those involving rotational initial states with ji> 0. Possible reasons for this discrepancy are discussed. [ABSTRACT FROM AUTHOR]