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Localization and Delocalization in Quantum Chemistry

Ionized and Excited States

  • Book
  • © 1976

Overview

Editors:
  1. Odilon Chalvet

    1. Centre de Mécanique Ondulatoire Appliquée du C.N.R.S., Paris 19ème, France

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  2. Raymond Daudel

    1. Centre de Mécanique Ondulatoire Appliquée du C.N.R.S., Paris 19ème, France

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  3. Simon Diner

    1. Institut de Biologie Physico-Chimique, Paris 5ème, France

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  4. Jean Paul Malrieu

    1. Institut de Biologie Physico-Chimique, Paris 5ème, France

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Part of the book series: Localization and Delocalization in Quantum Chemistry (LDQC, volume 2)

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Table of contents (25 chapters)

  1. Excitons and Localization

    1. Localized Excitons in a Fluorobenzene Crystal

      • M. Pierre
      Pages 305-312

  2. Electron Localization and Chemical Reactivity

    1. Front Matter

      Pages 313-313
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    2. ‘Spin-Dependence’ of the Chemistry of Open-Shell Reactants

      • M. Stephens
      Pages 315-324

    3. Localized Analysis of the Stereospecificity of Concerted Reactions

      • J. Langlet, J. P. Malrieu
      Pages 325-363

    4. Molecular Valence States and Binding Energies

      • P. Vermeulin, B. Levy, G. Berthier
      Pages 365-372

    5. Application of the Method of Group Density Analysis to a Study of Excited States Acid-Base Equilibria in Conjugated Molecules

      • R. Constanciel, O. Chalvet
      Pages 373-388

    6. Loge Theory and Chemical Reactivity

      • R. Daudel
      Pages 389-391

  4. Back Matter

    Pages 465-476
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Keywords

About this book

The second volume of the proceedings of the international seminar devoted to locali· zation and delocalization in quantum chemistry is divided into four parts. The first one is mainly concerned with the localizability of electrons in ionized and exited states. The second part shows how is it possible to take advantage of the localizability of electrons to compute molecular wave-functions. The third part of the book is an homogeneous analysis of the electronic collective excitation and of the motion of excitons in organic solids. The last section is devoted to the study of the role of electron localizability in the chemical reactivity of molecules. Concluding remarks are concerned with a careful analysis of the localizability concept itself in relation with a possible interpretation of the wave-mechanics. PART I ELECTRON LOCALIZATION IN IONIZED AND EXCITED STATES APPLICATIONS OF PAIR DENSITY ANALYSIS R. CONSTANCIEL and L. ESNAULT Centre de Mecanique Ondulatoire Appliquee, Paris, France Abstract. The method of pair density analysis is applied to various kinds of calculations. We examine the influence of the quality of the wavefunction and of the nuclear configuration; the problem of hybridization is discussed, as weIl as the relations between separability and excitation.

Editors and Affiliations

  • Centre de Mécanique Ondulatoire Appliquée du C.N.R.S., Paris 19ème, France

    Odilon Chalvet, Raymond Daudel

  • Institut de Biologie Physico-Chimique, Paris 5ème, France

    Simon Diner, Jean Paul Malrieu

Bibliographic Information

  • Book Title: Localization and Delocalization in Quantum Chemistry

  • Book Subtitle: Ionized and Excited States

  • Editors: Odilon Chalvet, Raymond Daudel, Simon Diner, Jean Paul Malrieu

  • Series Title: Localization and Delocalization in Quantum Chemistry

  • DOI: https://doi.org/10.1007/978-94-010-1456-4

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: D. Reidel Publishing Company, Dordrecht, Holland 1976

  • Hardcover ISBN: 978-90-277-0661-4Due: 30 June 1976

  • Softcover ISBN: 978-94-010-1458-8Published: 09 October 2011

  • eBook ISBN: 978-94-010-1456-4Published: 06 December 2012

  • Edition Number: 1

  • Number of Pages: 483

  • Topics: Physical Chemistry

  • Industry Sectors: Chemical Manufacturing

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