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We performed mixed quantum-classical molecular dynamics simulations based onfirst-principles potential-energy surfaces to demonstrate that the scatteringof a beam of singlet O2 molecules at Al(111) will enable an unambiguousassessment of the role of spin-selection rules for the adsorption dynamics. Atthermal energies we predict a sticking probability that is substantially lessthan unity, with the repelled molecules exhibiting characteristic kinetic,vibrational and rotational signatures arising from the non-adiabatic spintransition.

Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)