Modified Shepard interpolation method applied to trapping mediated adsorption dynamics.

ABUFAGER, P.N.; CRESPOS, C.; BUSNENGO, H.F.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ROYAL SOC CHEMISTRY

Año: 2007 vol. 9 p. 2258 - 2265

1463-9076

The modified Shepard (MS) interpolation method is applied to H2/Pd(111) to investigate its performance for a system for which dissociative adsorption takes place through a direct as well asan indirect (i.e. dynamic trapping) mechanism. The input data were obtained from an available accurate potential energy surface (PES) interpolated by using the corrugation reducing procedure (CRP). Dissociation probabilities obtained from classical trajectory calculations with the MS-PES are in very good agreement with the results for the CRP-PES. Thus, this study confirms the MS method as a promising tool to tackle low energy adsorption dynamics of polyatomic molecules, usually dominated by trapping.