| Quantum dynamics of dissociative adsorption of H_2 on Ni(100) using the dynamical Lie algebraic method |
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| 作者姓名： | 关大任 易希璋 丁世良 郑雨军 刘建勇 |
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| 作者单位： | Institute of Theoretical Chemistry，Shandong University，Jinan 250100，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant No. 19694033)，partially by the State Key Laboratory of Theoretical and Computational Chemistry of Jilin University (Grant No. 9801). |
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| 摘 要： | A dynamical Lie algebraic method has been applied to treating the quantum dynamics of dissociative adsorption of H_2 on a static flat metal surface. An LEPS potential energy surface has been used to describe the interaction of H_2 with Ni(100) surface. The dependence of the initial state-selected dissociation probability was obtained analytically on the initial kinetic energy and time. A comparison with other theoretical calculations and experiments is made. The results show that the method can be effectively used to describe the dynamics of reactive gas-surface scattering.
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Quantum dynamics of dissociative adsorption of H_2 on Ni (100) using the dynamical Lie algebraic method |
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| GUAN Daren YI Xizhang DING Shiliang,ZHENG Yujun and LIU Jianyong.Quantum dynamics of dissociative adsorption of H_2 on Ni(100) using the dynamical Lie algebraic method[J].Science in China(Chemistry),1999(5). |
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| Authors: | GUAN Daren YI Xizhang DING Shiliang ZHENG Yujun and LIU Jianyong |
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| Abstract: | A dynamical Lie algebraic method has been applied to treating the quantum dynamics of dissociative adsorption of H2 on a static flat metal surface. An LEPS potential energy surface has been used to describe the interaction of H2 with Ni(100) surface. The dependence of the initial state-selected dissociation probability was obtained analytically on the initial kinetic energy and time. A comparison with other theoretical calculations and experiments is made. The results show that the method can be effectively used to describe the dynamics of reactive gas-surface scattering. |
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| Keywords: | dynamical Lie algebraic method dynamics of reactive gas-surface scattering dissociative adsorption |
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