Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study

Recently, spin selection rules have been invoked to explain the discrepancy between measured and calculated adsorption probabilities of molecular oxygen reacting with Al(111). In this work, we inspect the impact of nonadiabatic spin transitions on the dynamics of this system from first principles. For this purpose, the motion on two distinct potential-energy surfaces associated to different spin configurations and possible transitions between them are inspected by means of the fewest-switches algorithm. Within this framework, we especially focus on the influence of such spin transitions on observables accessible to molecular-beam experiments. On this basis, we suggest experimental setups that can validate the occurrence of such transitions and discuss their feasibility.

• Publication year

  2009

• Venue

  Physical Review B

• Publication date

  2009-10-02

• Fields of study

  Physics, Chemistry

• Identifiers
  DOI 10.1103/PhysRevB.81.035410arXiv 0910.0336
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Solid State Physics

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• Israel

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