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.
Carbogno
Christian
C
Institut für Theoretische Chemie, Universität Ulm, D-89069 Ulm, Germany.
Behler
Jörg
J
Grob
Axel
A
Reuter
Karsten
K