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Applied Quantum Chemistry

Proceedings of the Nobel Laureate Symposium on Applied Quantum Chemistry in Honor of G. Herzberg, R. S. Mulliken, K. Fukui, W. Lipscomb, and R. Hoffman, Honolulu, HI, 16–21 December 1984

  • Conference proceedings
  • © 1986

Overview

Editors:
  1. Vedene H. Smith

    1. Department of Chemistry, Queen’s University, Kingston, Canada

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  2. Henry F. Schaefer

    1. Department of Chemistry, University of California, Berkeley, USA

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  3. Keiji Morokuma

    1. Institute for Molecular Science, Okazaki, Japan

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Table of contents (28 papers)

  1. Front Matter

    Pages i-ix
    Download chapter PDF

  2. Reminiscences — My Forty Years’ Study of Chemical Reaction

    • Kenichi Fukui
    Pages 1-25

  3. Intuition and Quantum Chemistry

    • S. R. Ovshinsky
    Pages 27-31

  4. Potential Energy Surface and the Rates of the Reaction OH + OH → H2O + O

    • Takayuki Fueno
    Pages 33-41

  5. An Aspect of Electron Delocalization in Chemical Reactions

    • Hiroshi Fujimoto
    Pages 43-52

  6. Reaction Topology

    • Paul G. Mezey
    Pages 53-74

  7. Molecular Conformation and Potential Energy Surface Topology

    • I. G. Csizmadia, J. G. Angyan
    Pages 75-83

  8. Quantum Chemical Studies on Reaction Mechanism and Reaction Path

    • R. Z. Liu
    Pages 85-91

  9. Multi-References Cluster Expansion Theory and an Interaction of Hydrogen Molecule with Palladium

    • H. Nakatsuji, M. Hada
    Pages 93-109

  10. Very Accurate Coupled Cluster Calculations for Diatomic Systems with Numerical Orbitals

    • Ludwik Adamowicz, Rodney J. Bartlett
    Pages 111-133

  11. Well-Tempered Gaussian Basis Sets in SCF and MC SCF Calculations on N2 and P2

    • M. Klobukowski, S. Huzinaga
    Pages 135-154

  12. Ab-Initio Molecular Orbital Studies of Structure and Reactivity of Transition Metal-OXO Compounds

    • K. Yamaguchi, Y. Takahara, T. Fueno
    Pages 155-184

  13. Applications of the LCGTO Local Spin Density Method

    • Dennis R. Salahub
    Pages 185-212

  14. The Structural Rule of Mo-Fe-S Cluster Compounds

    • Au-chin Tang, Qian-shu Li, Chia-chung Sun
    Pages 213-222

  15. The Protonic Counterpart of Electronegativity and its Relationship to Electronic and Protonic Hardness

    • Lawrence L. Lohr
    Pages 223-230

  16. Bonding and Reactivity of Tungstenacyclobutadiene Complexes

    • Jerome K. Silvestre, Thomas A. Albright
    Pages 231-242

  17. The Reaction Path of HNO (1A″) Formation from H and NO

    • O. Nomura, S. Ikuta, A. Igawa
    Pages 243-247

  18. Structures, Stability, and Reactivity of Doubly Bonded Compounds Containing Silicon or Germanium

    • S. Nagase, T. Kudo, K. Ito
    Pages 249-267

  19. Binary SN Ring Systems and Related Heterocyclothiazenes

    • W. G. Laidlaw, M. Trsic
    Pages 269-298

  20. On the Uranium-To-Carbon Bonds in Cp3UL Complexes

    • Kazuyuki Tatsumi, Akira Nakamura
    Pages 299-311
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Keywords

About this book

This volume constitutes the proceedings of the Nobel Laureate Symposium on Applied Quantum Chemistry held during the International Chemical Congress of Pacific Basin Societies, 16-21 December 1984, in Honolulu, Hawaii. The Symposium was held in honour of the five Nobel Laureates who have contributed so extensively to the development of Applied Quantum Chemistry. K. Fukui, G. Herzberg, R. Hoffmann, W.N. Lipscomb and R.S. Mulliken. Professors Fukui, Hoffmann and Lipscomb attended and presented plenary lectures to the Symposium. Their lectures and the other invited papers and invited poster presentations brought into focus the current state of Applied Quantum Chemistry and showed the importance of the interaction between quantum theory and experiment. We are indebted to the Subdivision of Theoretical Chemistry and the Division of Physical Chemistry of the American Chemical Society, the Division of Physical Chemistry of the Chemical Institute of Canada, Energy Conversion Devices, Inc., the IBM Corporation, and the Congress for their financial support which helped to make the Symposium possible. We would like to thank Dr. Philip Payne for making some of the local arrangements, and Mrs. Betty McIntosh for her assistance in arranging the Symposium and in the preparation of these proceedings for publication.

Editors and Affiliations

  • Department of Chemistry, Queen’s University, Kingston, Canada

    Vedene H. Smith

  • Department of Chemistry, University of California, Berkeley, USA

    Henry F. Schaefer

  • Institute for Molecular Science, Okazaki, Japan

    Keiji Morokuma

Bibliographic Information

  • Book Title: Applied Quantum Chemistry

  • Book Subtitle: Proceedings of the Nobel Laureate Symposium on Applied Quantum Chemistry in Honor of G. Herzberg, R. S. Mulliken, K. Fukui, W. Lipscomb, and R. Hoffman, Honolulu, HI, 16–21 December 1984

  • Editors: Vedene H. Smith, Henry F. Schaefer, Keiji Morokuma

  • DOI: https://doi.org/10.1007/978-94-009-4746-7

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

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

  • Hardcover ISBN: 978-90-277-2327-7Due: 30 September 1986

  • Softcover ISBN: 978-94-010-8609-7Published: 21 January 2012

  • eBook ISBN: 978-94-009-4746-7Published: 06 December 2012

  • Edition Number: 1

  • Number of Pages: 460

  • Topics: Physical Chemistry

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