Applied Quantum Chemistry

1. Front Matter

   Pages i-ix

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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

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.

• bonding
• chemical bond
• chemical reaction
• metals
• physical chemistry
• quantum chemistry
• structure
• theoretical chemistry

• 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

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