Applied Quantum Chemistry: Proceedings of the Nobel Laureate Symposium on Applied Quantum Chemistry in Honor of G. Herzberg, R. S. Mulliken, K. F

ISBN-13: 9789401086097 / Angielski / Miękka / 2012 / 460 str.

Vedene H. Smith Jr; III Henry F. Schaefer; Keiji Morokuma

Opis

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.

Spis treści

Reminiscences — My Forty Years’ Study of Chemical Reactions.- Intuition and Quantum Chemistry.- Potential Energy Surfaces and the Rates of the Reaction OH + OH ? H2O + O.- An Aspect of Electron Delocalization in Chemical Reactions.- Reaction Topology.- Molecular Conformations and Potential Energy Surface Topology.- Quantum Chemical Studies on Reaction Mechanism and Reaction Path.- Multi-Reference Cluster Expansion Theory and an Interaction of Hydrogen Molecule with Palladium.- Very Accurate Coupled Cluster Calculations for Diatomic Systems with Numerical Orbitals.- Well-Tempered Gaussian Basis Sets in SCF and MC SCF Calculations on N2 and P2.- Ab-Initio Molecular Orbital Studies of Structure and Reactivity of Transition Metal-OXO Compounds.- Applications of the LCGTO Local Spin Density Method.- The Structural Rule of Mo-Fe-S Cluster Compounds.- The Protonic Counterpart of Electronegativity and Its Relationship to Electronic and Protonic Hardness.- Bonding and Reactivity of Tungstenacyclobutadiene Complexes.- The Reaction Path of HNO(1A”) Formation from H and NO.- Structures, Stability, and Reactivity of Doubly Bonded Compounds Containing Silicon or Germanium.- Binary SN Ring Systems and Related Heterocyclothiazenes.- On the Uranium-to-Carbon Bonds in Cp3UL Complexes.- Proton Affinity of Germane (GeH4): The Chemical Bond of its Protonated Species (GeH5+).- Chemical Bonding and the Nature of Glass Structure.- Theoretical Study of the Conformational Properties and Torsional Potential Functions of Polyalkylmethacrylate Polymers.- A Theoretical Study of Short S…0 “Non-Bonded” Interactions.- Quantum Chemical Interpretation of Oxidation Number with Ab Initio Molecular Orbital Wavefunctions.- Charge Distributions and Chemical Effects. XLI. Alkane Atomic Charges in Energy Calculations.- Theoretical Investigations of the Ammonium Radicals NH4, ND4 and NT4: Ground State Stability and Rydberg Transitions.- An Ab Initio Calculation of Vibrational States of the H3O+ Ion.- Vibrational Frequencies of Small Metal Clusters. The Beryllium Tetramer.