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Author:   Vedene H. Smith Jr. ,  Henry F. Schaefer III ,  Keiji Morokuma
Publisher:   Springer
Imprint:   Kluwer Academic Publishers
Edition:   1986 ed.
Weight:   1.010kg
ISBN:  

9789027723277

ISBN 10:   9027723273
Pages:   460
Publication Date:   30 September 1986
Audience:   College/higher education ,  Professional and scholarly ,  Postgraduate, Research & Scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   Out of stock  
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Table of Contents

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 inEnergy 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.

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