期刊
PHYSICAL REVIEW LETTERS
卷 96, 期 9, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.96.096102
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The applicability of the Born-Oppenheimer approximation to molecule-metal surface reactions is presently a topic of intense debate. We have performed classical trajectory calculations on a prototype activated dissociation reaction, of N-2 on Ru(0001), using a potential energy surface based on density functional theory. The computed reaction probabilities are in good agreement with molecular beam experiments. Comparison to previous calculations shows that the rotation of N-2 and its motion along the surface affect the reactivity of N-2 much more than nonadiabatic effects.
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