Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111).
We perform mixed quantum-classical molecular dynamics simulations based on first-principles potential-energy surfaces to demonstrate that the scattering of a beam of singlet O2 molecules at Al(111) will enable an unambiguous assessment of the role of spin-selection rules for the adsorption dynamics. At thermal energies we predict a sticking probability that is substantially less than unity, with the repelled molecules exhibiting characteristic kinetic, vibrational and rotational signatures arising from the nonadiabatic spin transition.
Institut für Theoretische Chemie, Universität Ulm, D-89069 Ulm, Germany.
Christian
C
Carbogno
Jörg
J
Behler
Axel
A
Grob
Karsten
K
Reuter