Application of the close coupling wave packet method to long lived resonance states in molecule–surface scattering

Abstract

In this paper we describe the application of the close coupling wave packet (CCWP) method to the study of HD and H2 scattering from a Ag(111) surface. The presence of rotationally mediated selective adsorption (RMSA) resonances at low collision energies for the HD/Ag(111) system requires that the scattering wave function be propagated for extremely long times to allow the resonant states to decay. A new procedure is presented for obtaining both the magnitude and phase of the S-matrix elements from the scattered wave packet which drastically reduces the size of the spatial grid required. Both the transition probabilities and collision lifetimes obtained from CCWP calculations are in excellent agreement with those predicted by the CC method, demonstrating that both the moduli and phases of S-matrix elements can be obtained over a range of collision energies from the propagation of a single wave packet.