Six-dimensional quantum dynamics of scattering of (v=0, j=0) H2 from Pt(111): comparison to experiment and to classical dynamics results

PIJPER, E.; SOMERS, M.F.; KROES, G.J.; OLSEN, R.A.; BAERENDS, E.J.; BUSNENGO, H.F.; SALIN, A.; LEMOINE, D.

CHEMICAL PHYSICS LETTERS

Año: 2001 vol. 347 p. 277 - 284

0009-2614

We present six-dimensional quantum and classical dynamics calculations on the dissociative chemisorption of (v = 0, j = 0) H2 on Pt(1 1 1) at normal incidence. The potential energy surface (PES) used is based on points computed with density functional theory (DFT), employing the generalized gradient approximation and a slab representation of the metal surface. A corrugation-reducing procedure was used to obtain the PES by interpolating the DFT results. The quantum results are in good agreement with recent molecular beam experiments. For the activated system considered, the quasi-classical method works better than the classical method, the quasi-classical results being in excellent agreement with the quantum results.