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Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry

  • A. Veillard

Part of the NATO ASI Series book series (ASIC, volume 176)

Table of contents

  1. Front Matter
    Pages i-ix
  2. M. Blomberg, U. Brandemark, I. Panas, P. Siegbahn, U. Wahlgren
    Pages 1-14
  3. Charles W. Bauschlicher Jr., Stephen P. Walch, Stephen R. Langhoff
    Pages 15-35
  4. M. Pélissier, J. P. Daudey, J. P. Malrieu, G. H. Jeung
    Pages 37-51
  5. Ulrich Wedig, Michael Dolg, Hermann Stoll, Heinzwerner Preuss
    Pages 79-89
  6. J. C. Barthelat, M. Hliwa, G. Nicolas, M. Pélissier, F. Spiegelmann
    Pages 91-100
  7. Stephen P. Walch, Charles W. Bauschlicher Jr.
    Pages 119-134
  8. N. Rösch, H. Jörg, B. I. Dunlap
    Pages 179-187
  9. L. G. Vanquickenborne, I. Hyla-Kryspin, M. Hendrickx
    Pages 225-233
  10. Thomas A. Albright, Jesus P. Lopez, Jerome Silvestre
    Pages 341-350
  11. Nobuaki Koga, Keiji Morokuma
    Pages 351-361
  12. Michael B. Hall
    Pages 391-401
  13. Cathryn E. Davies, Jennifer C. Green, Graham H. Stringer
    Pages 413-424
  14. Evgeny Shustorovich
    Pages 445-464
  15. Gianfranco Pacchioni, Jaroslav Kouteck
    Pages 465-475
  16. Back Matter
    Pages 501-530

About this book

Introduction

Over the last twenty years, developments of the ab initio metho­ dologies and of the computing capacities have progressively turned quantum chemistry into a predictive tool for molecular systems involving only light elements. The situation appears less advanced for systems containing transition metal elements where specific difficulties arise, like those 1inked to the quasi-degeneracy of the lowest atomic states. Correlation effects, which are important only for quantitative accuracy in the treatment of molecules made of light elements, need sometimes to be considered even for a qualitative des­ cription of transition metals systems (like the multiple metal-metal bond). The treatment of atoms of a high atomic number has necessited the development of model potential methods. These difficulties ex­ acerbate for systems containing several trans ition atoms a correct description of the dichromium molecule Crz still represents a challenge to quantum chemists. Yet many advances have been made recently in the theoretical treatment of these systems, despite the fact that our understanding still remains disparate with a variety of models and methodologies used more or less successfully (one-electron models, explicitly correlated ab initio methods, density functional formalisms). For these reasons, a NATO Advanced Research Workshop was organized to review in detail the state-of-the-art techniques and at the same time the most common applications. These encompass many fields including the spectroscopy of diatomics and small aggregates, structure and reactivity problems in organometallic chemistry, the cluster­ surface analogy with its implications for heterogeneous catalysis and the description of extended structures.

Keywords

bonding catalysis metals photochemistry quantum chemistry spectroscopy structure

Editors and affiliations

  • A. Veillard
    • 1
  1. 1.Centre National de la Recherche ScientifiqueStrasbourgFrance

Bibliographic information

  • DOI https://doi.org/10.1007/978-94-009-4656-9
  • Copyright Information Springer Science+Business Media B.V. 1986
  • Publisher Name Springer, Dordrecht
  • eBook Packages Springer Book Archive
  • Print ISBN 978-90-277-2237-9
  • Online ISBN 978-94-009-4656-9
  • Series Print ISSN 1389-2185
  • Buy this book on publisher's site
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