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The third and last volume of this treatise IS concerned with important applications of the quantum~theory of chemical reactions to chemisorption, catalysis and biochemical reactions. The book begins with an important paper devoted to the theoretical background of heterogeneous catalysis. It is followed by two papers showing typical applications of wave mechanics to the analysis of chemisorption. Catalysed gas-solid reactions are chosen to illustrate gas, organic solid state reaction and some aspects of the mechanism of the FISCHER-TROPSCH synthesis are presented. The second part of the book is devoted to biochemical applications of quantum chemistry. Two papers are concerned with the quantum theory of enzyme activity. Two others present recent progress of quantum pharmacology. Finally an important contribution to the theory of intermolecular forces is made in the view of possible applications to biochemical problems. vii R. Daudel, A. Pullman, L. Salem, and A. Viellard reds.), Quantum Theory o/Chemical Reactions, Volume III, vii. Copyright © 1982 by D. Reidel Publishing Company. THEORETICAL BACKGROUND OF HETEROGENEOUS CATALYSIS J.E.Germain Laboratoire de Catalyse Appliquee et Cinetique Heterogene L.A. 231 du Centre National de la Recherche Scientifique Universite Claude Bernard Lyon I, E.S.C.I.L. 43 Boulevard du 11 Novembre 1918, 69622 Villeurbanne Cedex. Heterogeneous Catalysis is a surface Kinetic phenomenon by which a chemical reaction between molecules of a fluid phase is accelerated (activity) and oriented (selectivity) by contact with a solid phase (catalysts, without change of the solid.
Sommario
Theoretical Background of Heterogeneous Catalysis.- Analysis of CO-Metal Cluster Interaction Energies by the Hartree-Fock-Slater Method.- Chemisorption Properties of Transition Metal Clusters.- Gas, Organic Solid State Reactions and Their Applications.- Some Theoretical Questions Concerning the Mechanism of Fischer-Tropsch Synthesis.- Environmental Effects on Proton Transfer. Ab Initio Calculations on Systems in a Semi-classical, Polarizable Environment.- Recent Quantum/Statistical Mechanical Studies on Enzyme Activity Serine Proteases and Alcohol Dehydrogenases.- Applications of Quantum Chemistry to Pharmacology.- On the Pharmacophore and Mode of Action of Some Schistosomicidal Agents. Conformational Aspect.- Intermolecular Interactions and Solvent Effects: Simplified Theoretical Methods.
