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Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry

  • Book
  • © 1986

Overview

Editors:
  1. A. Veillard

    1. Centre National de la Recherche Scientifique, Strasbourg, France

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Part of the book series: Nato Science Series C: (ASIC, volume 176)

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Table of contents (35 chapters)

  1. Front Matter

    Pages i-ix
    Download chapter PDF

  2. Accurate Studies on the Structure and Reactivity of Transition Metal Complexes and Clusters

    • M. Blomberg, U. Brandemark, I. Panas, P. Siegbahn, U. Wahlgren
    Pages 1-14

  3. The Importance of Atomic and Molecular Correlation on the Bonding in Transition Metal Compounds

    • Charles W. Bauschlicher Jr., Stephen P. Walch, Stephen R. Langhoff
    Pages 15-35

  4. The Electronic Structure of Transition Metal Atoms and Diatoms Through Pseudopotential Approaches

    • M. Pélissier, J. P. Daudey, J. P. Malrieu, G. H. Jeung
    Pages 37-51

  5. Spectroscopic Characterization of Bonding in Diatomics and Small Transition Metal Aggregates

    • M. Tranquille
    Pages 53-65

  6. Low-Lying Electronic States of ScH, tih and VH According to MRD-CI Calculations

    • P. J. Bruna, J. Anglada
    Pages 67-78

  7. Energy-Adjusted Pseudopotentials for Transition-Metal Elements

    • Ulrich Wedig, Michael Dolg, Hermann Stoll, Heinzwerner Preuss
    Pages 79-89

  8. Spectroscopic Studies of Copper Complexes

    • J. C. Barthelat, M. Hliwa, G. Nicolas, M. Pélissier, F. Spiegelmann
    Pages 91-100

  9. Scandium Atom Interacting with Diatomic Groups

    • G. H. Jeung
    Pages 101-117

  10. The Nature of the Bonding in the Transition Metal Trimers

    • Stephen P. Walch, Charles W. Bauschlicher Jr.
    Pages 119-134

  11. Electronic Structure and Reactions of Transition Metal Complexes Using Effective Core Potentials

    • P. Jeffrey Hay, Celeste McMichael Rohlfing
    Pages 135-141

  12. Correlation Effects in the Ground and Ionized States of Transition Metal Complexes

    • Ian H. Hillier
    Pages 143-157

  13. Analysis of σ-Bonding, π-(Foack)Bonding and the Synergic Effect in Cr(CO)6. Comparison of Hartree-Fock and Xα Results for Metal-CO Bonding

    • E. J. Baerends, A. Rozendaal
    Pages 159-177

  14. Applications of the LCGTO-Xα Method to Transition Metal Carbonyls

    • N. Rösch, H. Jörg, B. I. Dunlap
    Pages 179-187

  15. Quantitative Results and Qualitative Analysis by the Hartree-Fock-Slater Transition State Method

    • Tom Ziegler, Vincenzo Tschinke, Louis Versluis
    Pages 189-198

  16. Xα Electronic Structure of Transition Metal Halides: Calculation of Ligand-Field Multiplet States

    • A. Goursot, C. Daul
    Pages 199-207

  17. Complementary Spherical Electron Density Model for Co-Ordination and Organometallic Compounds

    • D. M. P. Mingos
    Pages 209-224

  18. Theoretical Analysis of Bonding Properties in Transition Metal Complexes. Ligand Substitution Effects

    • L. G. Vanquickenborne, I. Hyla-Kryspin, M. Hendrickx
    Pages 225-233

  19. Topology of Potential Energy Surfaces: The Complementarity of mo and VB Approaches

    • Alain Sevin
    Pages 235-252

  20. Applied MO Theory: Organometallic Structure and Reactivity Problems

    • P. Hofmann
    Pages 253-276
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Keywords

About this book

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.

Editors and Affiliations

  • Centre National de la Recherche Scientifique, Strasbourg, France

    A. Veillard

Bibliographic Information

  • Book Title: Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry

  • Editors: A. Veillard

  • Series Title: Nato Science Series C:

  • DOI: https://doi.org/10.1007/978-94-009-4656-9

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: D. Reidel Publishing Company, Dordrecht, Holland 1986

  • Hardcover ISBN: 978-90-277-2237-9Published: 31 May 1986

  • Softcover ISBN: 978-94-010-8569-4Published: 26 September 2011

  • eBook ISBN: 978-94-009-4656-9Published: 06 December 2012

  • Series ISSN: 1389-2185

  • Edition Number: 1

  • Number of Pages: IX, 530

  • Topics: Physical Chemistry

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