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O: Fachverband Oberflächenphysik

O 35: Poster Session III: Surface dynamics I: Phase transitions and elementary processes

O 35.5: Poster

Tuesday, March 2, 2021, 10:30–12:30, P

Nonadiabatic quantum dynamics of diffusion and scattering at metal surfaces — •James J Gardner, Svenja M Janke, and Reinhard J Maurer — University of Warwick, Coventry, United Kingdom

Dynamics at molecule-metal interfaces involve a close coupling between the electronic and nuclear degrees of freedom, violating the Born-Oppenheimer approximation. The Anderson-Holstein Hamiltonian provides a standard model for describing the nonadiabatic dynamics encountered at the metal surface. We present two forms of this Hamiltonian that encompass surface diffusion and scattering, both having an explicit structure for the electronic bath depending on only two parameters. With these models, we identify and analyse different parameter regimes in which quantum tunnelling and nonadiabatic effects are important. We further calculate quantum rates and scattering probabilities at different levels of theory. Our results provide a benchmark for the performance of existing and future simulation methods to describe accurate quantum reaction rates at metal surfaces.