期刊
PHYSICAL REVIEW LETTERS
卷 101, 期 9, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.101.096104
关键词
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资金
- Deutsche Forschungsgemeinschaft [RE 1509/7-1, GR 1503/17-1]
- Academy of Sciences of NRW
- Fonds der Chemischen Industrie
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 O(2) 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.
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