A classical dynamics method for H2 diffraction from metal surfaces

D. FARÍAS, C. DÍAZ, P. RIVIÈRE, H.F. BUSNENGO, P. NIETO, M. F. SOMERS, G. J. KROES, A. SALIN Y F. MARTÍN

JOURNAL OF CHEMICAL PHYSICS

Año: 2005 vol. 122 p. 154706 - 154713

0021-9606

We present a discretization method that allows one to interpret measurements on diffraction of diatomic molecules from solid surfaces using six-dimensional (6D) classical trajectory calculations. It has been applied to the D2 /NiAl(110) and H2/Pd(111) systems (which are models for activated and nonactivated dissociative chemisorption, respectively) using realistic potential energy surfaces obtained from first principles. Comparisons with experimental results and 6D quantum dynamical calculations show that, in general, the method is able to predict the relative intensity of the most important diffraction peaks.We therefore conclude that classical mechanics can be an efficient guide for experimentalists in the search for the most significant diffraction channels.