Frontiers in Surface Scattering Simulations
Geert-Jan Kroes
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.
