| 摘 要： | A model LEPS potential has been used to describe the interaction ofan oxygen molecule with a carbon atom adsotbed on Ni(100)surface,whichwas determined by solving the genetalized eigenvalue equation.The potentialenergy surfaces show that the O_2 approaching the Ni(100)face with O—Obond parallel to the erystal face is more profitable to the atom dissociationchemisorptions,carbon dioxide and earbon monoxide.Based on these surfaces,the quasiclassical trajectory calculations have been obtained for the molecule ofoxygen scattered by a nickel surface covered by a carbun atom.The trajectoriesillustrate the molecular dynamical characters of molecular and dissociativechemisorptions,and the CO cesorption.The probabilities of various adsorptionsare given by changing translational.viorational and rotational energies.As aresult,the rules of probability of adsorption are also discussed.
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