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Foundations of AB Initio Theory and Applications to Chemisorption and Bulk Properties using the Cluster Model Approach

From qualitative understanding to quantitative predictions

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Metal-Ligand Interactions in Chemistry, Physics and Biology

Part of the book series: NATO Science Series ((ASIC,volume 546))

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Abstract

The ab initio cluster model approach to chemisorption and bulk properties is presented by first reviewing the modern ab initio methods of electronic structure aimed to obtain N-electron wave functions of increasing complexity. The presentation of these ab initio methods is more academic than technical with emphasis on concepts rather than on the practical implementations. Examples of application of different methods of increasing accuracy to some archetypal problems in Surface Science, Heterogeneous Catalysis and Solid State Physics are given. The examples cover a broad series of situations, from the nature of chemisorption bond of CO and NH3 on Pt(111) to the description of unusual bonding interactions, Pd on MgO(100), where calibration and benchmarks are necessary to develop appropriate computational schemes to model supported catalysts. Finally, we discuss the cluster model approach to magnetic coupling in ionic solids, a very elusive important quantity relevant to the understanding of High-Tc superconductivity.

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Authors and Affiliations

  1. Departament de Quimica Física i Centre de Recerca en Quimica Teòrica, Universitat de Barcelona, C/ Marti i Franques 1, 08028, Barcelona, Spain

    Francesc Illas, Núria López, Ibério de P. R. Moreira & Maite Garcia-Hernández

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  1. Francesc Illas
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  2. Núria López
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  3. Ibério de P. R. Moreira
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  4. Maite Garcia-Hernández
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Editors and Affiliations

  1. Dipartimento di Chimica, Università della Calabria, Arcavacata di Rende, Italy

    Nino Russo

  2. Steacie Institute for Molecular Sciences, National Research Council Canada, Ottawa, Ontario, Canada

    Dennis R. Salahub

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Illas, F., López, N., de P. R. Moreira, I., Garcia-Hernández, M. (2000). Foundations of AB Initio Theory and Applications to Chemisorption and Bulk Properties using the Cluster Model Approach. In: Russo, N., Salahub, D.R. (eds) Metal-Ligand Interactions in Chemistry, Physics and Biology. NATO Science Series, vol 546. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4245-8_6

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