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Titlebook: Quantum Chemistry Approaches to Chemisorption and Heterogeneous Catalysis; F. Ruette Book 1992 Springer Science+Business Media Dordrecht 1

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Interaction of Transition Metal Clusters with Atoms, Molecules and Surfaces,t. l≤ n ≤ 10, and the embedded cluster-molecule interaction is exemplified by acetylene:Ni(111). Finally, we discuss cluster-support interactions using Ni.:CeO. as a model, and consider the modification of atom-cluster interactions by the support.
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Book 1992he poisoning of active sites, the nature of segregation of impurities, the process of surface reconstruction, the mechanisms of reactions, etc. have remained unanswered simply because of the great complexity of surface phenomena. It is in this sense that quantum mechanical method- combined with expe
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omoters, the poisoning of active sites, the nature of segregation of impurities, the process of surface reconstruction, the mechanisms of reactions, etc. have remained unanswered simply because of the great complexity of surface phenomena. It is in this sense that quantum mechanical method- combined with expe978-90-481-4109-8978-94-017-2825-6
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A Cluster Model for Reactions on Transition Metal Surfaces,n ECP description of the metal atoms. . calculations on five atom copper and nickel clusters with adsorbates are presented and compared with ECP results, and a state selection criterion which allows quite small clusters to be used as models of an infinite surface is described.
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Quantum Mechanical Calculations of Chemical Interactions on Transition Metal Surfaces,ethods and calculations not treated in preceding Chapters of this book. Results of ab initio, density functional, semiempirical, and other methods are critically discussed particularly with respect to the correlation between theory and experiment.
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Understanding Chemical Reactivityhttp://image.papertrans.cn/q/image/781059.jpg
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https://doi.org/10.1007/978-94-017-2825-6ITIES; Ion; adsorption; catalysis; catalyst; computational chemistry; metals; quantum chemistry; theoretical
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