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Quantum Systems in Chemistry and Physics

Volume 1: Basic Problems and Model Systems Volume 2: Advanced Problems and Complex Systems Granada, Spain (1997)

  • Book
  • © 2000

Overview

Editors:
  1. Alfonso Hernández-Laguna

    1. Estación Experimental del Zaidín (C.S.I.C.), Granada, Spain

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  2. Jean Maruani

    1. Laboratoire de Chimie Physique (C.N.R.S.), Paris, France

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  3. Roy McWeeny

    1. Universita di Pisa, Pisa, Italy

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  4. Stephen Wilson

    1. Rutherford Appleton Laboratory, UK

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Part of the book series: Progress in Theoretical Chemistry and Physics (PTCP, volume 2/3)

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Table of contents (20 chapters)

  1. Front Matter

    Pages i-xii
    Download chapter PDF

  3. Condensed Matter

    1. Diffusion Monte-Carlo Calculations of Quasi-Bound States of Rare Gas-Halogen Clusters: a Diabatic Approach

      • C. García-Rizo, M. I. Hernández, A. García-Vela, N. Halberstadt, P. Villarreal, G. Delgado-Barrio
      Pages 93-102

    2. Shell-like Features and Charge Localization in Protonated Helium Clusters: a Density Functional Study

      • I. Baccarelli, F. A. Gianturco, B. Balta, V. Aviyente, C. Selçuki
      Pages 103-122

    3. Bond Elongation and Charge Transfer in Diatomic Molecules Interacting with Metal Clusters: H2/Ni and O2/Pt Revisited

      • A. Khoudir, J. Maruani, C. Minot
      Pages 123-147

    4. Reactivity at Silicon Surfaces Si(100) 2×2 and Si(111) 7×7

      • Alexis Markovits, Philippe Sonnet, Louise Stauffer, Christian Minot
      Pages 149-168

    5. DFT Modeling of Stark-Tuning Effect: CO on Polarized Pd(100) as a Probe for Double-Layer Electrostatic Effects in Electrochemistry

      • C. Bureau, S. Kranias, X. Crispin, J. -L. Bredas
      Pages 169-192

  4. Reactive Collisions and Chemical Reactions

    1. Electro-Nuclear Quantum Mechanics Beyond the Born-Oppenheimer Approximation. Towards a Quantum Electronic Theory of Chemical Reaction Mechanisms

      • O. Tapia
      Pages 195-212

    2. MCSCF Study of Chemical Reactions in Solution within the Polarizable Continuum Model and VB Analysis of the Reaction Mechanism

      • Claudio Amovilli, Franca Maria Floris, Benedetta Mennucci
      Pages 213-231

    3. Modeling of the Reaction of Azathioprine with the Hydroxide Anion

      • Marcin Hoffmann, Jacek Rychlewski
      Pages 233-240

    4. A Theoretical Study of the OH Radical Addition to the Xylenes

      • Victor Hugo Uc, Isidoro García-Cruz, Annik Vivier-Bunge
      Pages 241-259

    5. Quantum Molecular Systems in Astrophysics: the Illustrative Example of Interstellar Nitriles and Silanitriles

      • O. Parisel, D. Talbi
      Pages 261-298
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Keywords

About this book

These two volumes collect forty-four selected papers from the scientific contributions presented at the Third European Workshop on Quantum Systems in Chemistry and Physics, held in Granada (Spain), April 19–22, 1998. Ninety-nine scientists from Bulgaria, Columbia, Cuba, Denmark, Finland, France, Germany, Hungary, Israel, Italy, Mexico, Netherlands, Norway, Poland, Russia, Slovakia, Spain, Sweden, United Ki- dom, Uruguay and Venezuela attended the workshop, discussing the state of the art, new trends, and future evolution of the methods and applications. The workshop took place at the ‘Los Alixares’ Hotel, where 45 lectures were given by prominent members of the scientific community; in addition, 49 posters were presented in two very animated sessions. The success of this workshop is due, without doubt, to the excellent tradition initiated at the previous workshops, organised by Prof. R. McWeeny in San Miniato, Pisa (Italy), 1996, and by Prof. S. Wilson in Oxford (United Kingdom), 1997. These workshops create occasions for meetings and disc- sions on the current state of the art, emerging methods and applications and new trends in this area of science. The three meetings were sponsored and partially supported by the European Union (EU) in the frame of the Cooperation in Science and Technology (COST) chemistry actions.

Editors and Affiliations

  • Estación Experimental del Zaidín (C.S.I.C.), Granada, Spain

    Alfonso Hernández-Laguna

  • Laboratoire de Chimie Physique (C.N.R.S.), Paris, France

    Jean Maruani

  • Universita di Pisa, Pisa, Italy

    Roy McWeeny

  • Rutherford Appleton Laboratory, UK

    Stephen Wilson

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