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Numerical Determination of the Electronic Structure of Atoms, Diatomic and Polyatomic Molecules

  • Mireille Defranceschi
  • Joseph Delhalle
Book

Part of the NATO ASI Series book series (ASIC, volume 271)

Table of contents

  1. Front Matter
    Pages i-xiii
  2. Main Lectures

  3. Short Contributions

    1. S. A. Alexander, H. J. Monkhorst
      Pages 239-244
    2. M. Aubert-Frecon, G. Hadinger
      Pages 251-256
    3. G. Fonte, G. Schiffrer, D. Stanzial
      Pages 257-261
    4. M. Godefroid, N. Vaeck, Jørgen E. Hansen
      Pages 269-274
    5. D. Heinemann, B. Fricke, D. Kolb
      Pages 275-282
    6. Werner Kutzelnigg, Wim Klopper
      Pages 289-293
    7. Alfred Maquet, Philippe Martin, Valérie Véniard
      Pages 295-299
    8. Florian Müller-Plathe, Geerd H. F. Diercksen, Leif Laaksonen
      Pages 311-315
    9. Dage Sundholm, Jeppe Olsen, Per-Åke Malmqvist, Björn O. Roos
      Pages 329-334
    10. Mireille Defranceschi, Joseph Delhalle
      Pages 347-348
  4. Back Matter
    Pages 349-359

About this book

Introduction

Quantum mechanical calculations in physics, chemistry and biology are widely recognized as useful interpretative and predictive tools. Unfortunately, they are plagued by unfavorable convergence limitations due to the use of finite linear combinations of basis functions. With the current computer technologies, there is a possible way out to the situation by solving numerically the corresponding wave equations. The present interest and need for numerical determination of electronic structure of atoms, diatomic and poly atomic molecules led us to organize a NATO-ARW devoted to these questions. The aim of the meeting was to provide a review of the state of the art about techniques and applications. The organizing committee consisted of Drs. G. Berthier, P. Claverie, M. Defranceschi, J. Delhalle, H.J. Monkhorst and P. Pyykk6. It was a great sorrow for us to be informed in January 88 of the death of Professor P. Claverie who supported so enthusiastically the idea of having such a meeting organized. The NATO Advanced Research Worshop on : " Numerical Determination of the Electronic Structure of Atoms, Diatomic and Poly atomic Molecules" was held at Versailles (France) from April 17th till April 22th, 1988.

Keywords

Approximation Interpolation Mathematica algorithms diatomic molecule molecule numerical methods

Editors and affiliations

  • Mireille Defranceschi
    • 1
  • Joseph Delhalle
    • 2
  1. 1.Laboratoire de ChimieEcole Normale Supérieure de ParisFrance
  2. 2.Département de ChimieFacultés Universitaires Notre-Dame de la PaixNamurBelgium

Bibliographic information

  • DOI https://doi.org/10.1007/978-94-009-2329-4
  • Copyright Information Springer Science+Business Media B.V. 1989
  • Publisher Name Springer, Dordrecht
  • eBook Packages Springer Book Archive
  • Print ISBN 978-94-010-7547-3
  • Online ISBN 978-94-009-2329-4
  • Series Print ISSN 1389-2185
  • Buy this book on publisher's site