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Localization and Delocalization in Quantum Chemistry

Ionized and Excited States

  • Odilon Chalvet
  • Raymond Daudel
  • Simon Diner
  • Jean Paul Malrieu

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

Table of contents

  1. Front Matter
    Pages I-VII
  2. Electron Localization in Ionized and Excited States

    1. Front Matter
      Pages 1-1
    2. R. Constanciel, L. Esnault
      Pages 3-14
    3. R. Daudel
      Pages 49-50
  3. Electron Localization as a Starting Point to Calculate Wave Functions

  4. Excitons and Localization

    1. Front Matter
      Pages 185-185
    2. Claude Aslangul, Jean-Pierre Lemaistre, Philémon Kottis
      Pages 209-237
    3. Jean-Pierre Lemaistre, Claude Aslangul, Philémon Kottis
      Pages 239-248
    4. V. Ern, M. Schott
      Pages 249-284
    5. R. Voltz
      Pages 301-303
  5. Electron Localization and Chemical Reactivity

  6. Final Discussion

  7. Back Matter
    Pages 465-476

About this book

Introduction

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.

Keywords

Exciton Faraday effect Pseudopotential chemistry crystal electron hybridization mechanics molecule paper quality quantum chemistry quantum mechanics reactions wave

Editors and affiliations

  • Odilon Chalvet
    • 1
  • Raymond Daudel
    • 1
  • Simon Diner
    • 2
  • Jean Paul Malrieu
    • 2
  1. 1.Centre de Mécanique Ondulatoire Appliquée du C.N.R.S.Paris 19èmeFrance
  2. 2.Institut de Biologie Physico-ChimiqueParis 5èmeFrance

Bibliographic information

  • DOI https://doi.org/10.1007/978-94-010-1456-4
  • Copyright Information Springer Science+Business Media B.V. 1976
  • Publisher Name Springer, Dordrecht
  • eBook Packages Springer Book Archive
  • Print ISBN 978-94-010-1458-8
  • Online ISBN 978-94-010-1456-4
  • Buy this book on publisher's site
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