A classical dynamics method for H[sub 2] diffraction from metal surfaces (original) (raw)

The Journal of Chemical Physics, 2005

Abstract

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

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