A model potential for chemisorption: H2+W(001)
作者： Jane Hylton McCreery , George Wolken
DOI: 10.1063/1.431663
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摘要: A potential function to describe the interaction of a diatomic molecule with solid surface is formulated as modified LEPS potential. The approximated by rigid background potential, periodic in plane surface. It assumed that individual atom–atom and atom–surface potentials are known can be reasonably Morse functions. H2+W (001) presented an example. One adjustable Sato parameter introduced varying this wide range generated. functional form sufficiently simple so classical trajectory studies reaction dynamics feasible. Several illustrative trajectories presented.
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