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Atoms and Molecules in the Ground State

Vol. 1: Atoms and Molecules in the Ground State

  • Book
  • © 1975

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 1)

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Table of contents (27 chapters)

  1. Front Matter

    Pages I-VII
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  2. Statistical Analysis of the Spatial Localizability of Molecular Electrons

    1. Front Matter

      Pages 1-1
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    2. Introduction to the Loge Theory

      • R. Daudel
      Pages 3-8

    3. Discussion of Daudel Contribution

      • J. P. Malrieu
      Pages 9-13

    4. Comparison of Loge and Virial Methods of Partitioning Molecular Charge Distributions

      • R. F. W. Bader
      Pages 15-38

    5. Summary of the Discussion of Professor Bader’s Paper

      • R. Daudel, J. P. Malrieu
      Pages 39-39

  3. Separability and Analysis of Wave Functions in Local Elements

    1. Front Matter

      Pages 41-41
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    2. Group Density Analysis of Molecular Wave Functions into Separated Elements

      • R. Constanciel
      Pages 43-51

    3. Discussion of Constanciel Contribution: The Relationship between Functional Localization and the Operator ‘Number of Particles in a One-Particle Functional Subspace’

      • Pierre Claverie, Jean-Paul Malrieu, Simon Diner
      Pages 53-58

    4. Localization and Relocalization in Orbital Theories

      • Ph. Millié, B. Lévy, G. Berthier
      Pages 59-97

    5. The Direct S.C.F. Computation of the Localised Molecular Orbitals of the Formaldehyde Molecule

      • J. M. Carpenter, David Peters
      Pages 99-105

    6. Summary of the Discussion of Professor Peters’ Paper

      • R. Daudel
      Pages 107-107

    7. Comments about the Communication of Professor Peters

      • J. P. Daudey
      Pages 109-109

    8. Relation between Localizability of Orbitals and Localizability of Electrons

      • R. Daudel
      Pages 111-112

  4. Expression of the Energy in Terms of Local Contributions

    1. Front Matter

      Pages 113-113
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    2. Localizability of Energy and Electronic Density in Molecules and Crystals

      • N. H. March
      Pages 115-129

    3. Localization and Symmetry Breaking of Molecular Hartree-Fock Orbitals

      • R. F. Prat
      Pages 131-141

    4. Localization and Correlation

      • Werner Kutzelnigg
      Pages 143-153

    5. Empirical and Theoretical Partitions of the Molecular Energy into Local Contributions: Additive Systematic and Conformational Problems

      • J. P. Daudey, J. P. Malrieu, O. Rojas
      Pages 155-205

    6. The Transferable Properties of Localized Orbitals

      • G. Leroy, D. Peeters
      Pages 207-221
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Keywords

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: Atoms and Molecules in the Ground State

  • Book Subtitle: Vol. 1: Atoms and Molecules in the Ground State

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

  • Series Title: Localization and Delocalization in Quantum Chemistry

  • DOI: https://doi.org/10.1007/978-94-010-1778-7

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: D. Reidel Publishing Company, Dordrecht-Holland 1975

  • Hardcover ISBN: 978-90-277-0559-4Published: 31 May 1975

  • Softcover ISBN: 978-94-010-1780-0Published: 28 December 2011

  • eBook ISBN: 978-94-010-1778-7Published: 06 December 2012

  • Edition Number: 1

  • Number of Pages: VII, 362

  • Topics: Physical Chemistry

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