| THEORETICAL STUDY OF REACTION DYNAMICS OF H_2 ■ H+H ON LITHIUM(100) SURFACE |
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| 引用本文： | 王泽新,蔡政亭,居冠之,关大任,邓从豪.THEORETICAL STUDY OF REACTION DYNAMICS OF H_2 ■ H+H ON LITHIUM(100) SURFACE[J].中国科学B辑(英文版),1991(5). |
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| 作者姓名： | 王泽新 蔡政亭 居冠之 关大任 邓从豪 |
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| 作者单位： | Applied Chemistry Department，Qingdao Institute of Chemical Technology，Qingdao 266042，PRC，Theoretical Chemistry Laboratory，Shandong University Jinan，250100，PRC，Theoretical Chemistry Laboratory，Shandong University Jinan，250100，PRC，Theoretical Chemistry Laboratory，Shandong University Jinan，250100，PRC，Theoretical Chemistry Laboratory，Shandong University Jinan，250100，PRC |
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| 基金项目： | Project supported by the National Natural Science Foundation of China. |
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| 摘 要： | 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
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