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A generalized LEPS potential energy surface of (H_2?H +H)/Li(100) plane systemwas constructed based on the ab initio SCF absorption and surface diffusion of a hydrogenatom on lithium(100) surface, and reaction kinetic behaviour of this system was investigatedby means of QCT method. It was shown from analysis of the feature of this potential energysurface that the activation energy of absorption of H_2 molecules on a lithium(100) planeis unnecessary and the dissociation of H_2 on the Li(100) plane relates closely to the adsorp-tion sites and adsorption fashions, and the horizontal manner of dissociation of H_2 is easierthan the standing one. And it was also shown from the analysis of various collision trajec-tories that the surface recombination probabilities of bi-hydrogen atoms at low covering arevery small, and that the surface dissociation probabilities of H_2 are controlled by its vibra-tional quantum number. The potential energy surface of gas-metal surface interaction systemconstructed here is con
A generalized LEPS potential energy surface of (H2_2H + H) / Li (100) plane system constructed constructed on the ab initio SCF absorption and surface diffusion of a hydrogen atom on lithium (100) surface, and reaction kinetic behavior of this system was It was shown from analysis of the feature of this potential energysurface that the activation energy of absorption of H_2 molecules on a lithium (100) planeis unnecessary and the dissociation of H_2 on the Li (100) plane. the adsorp-tion sites and adsorption fashions, and the horizontal manner of dissociation of H_2 is easierthan the standing one. And it was also shown from the analysis of various collision trajec-tories that the surface recombination probabilities of bi-hydrogen atoms at low covering arevery small, and that the surface dissociation probabilities of H_2 are controlled by its vibra-tional quantum number. The potential energy surface of gas-metal surface interaction systemconst ructed here is con