American Physical Society, Physical Review Letters, 9(101), 2008
DOI: 10.1103/physrevlett.101.096104
Full text: Unavailable
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.