Frontiers in Surface Scattering Simulations

Abstract

Theorists have recently made substantial progress in simulating reactive molecule-metal surface scattering but still face major challenges. The grand challenge is to develop an approach that enables accurate predictive calculations of reactions involving electronically excited states with potential curve crossings. This challenge is all the more daunting because collisions involving molecules heavier than H 2 may be accompanied by substantial energy exchange with the surface vibrations (phonons), and because an electronic structure approach that allows molecule-surface interaction energies to be computed with chemical accuracy (1 kilocalorie per mole) is not yet available even for the electronic ground state of molecule-metal surface systems.