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A four-dimensional dynamics study was performed on vibrational excitation and dissociation of H 2 in collisions with Cu~100!. The potential-energy surface was taken from density-functional calculations. Large probabilities for vibrational excitation ( .10%) are obtained. Two-dimensional fixed-site calculations show that the vibrational excitation is due to impacts on the top site. Impacts on the bridge and hollow sites are more efficient in causing dissociation.

physical review. b, condensed matter

Competition between vibrational excitation and dissociation in collisions of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>with Cu(100)

Competition between vibrational excitation and dissociation in collisions ofH2with Cu(100)