The New World of Quantum Chemistry, Softcover reprint of the original 1st ed. 1976
Proceedings of the Second International Congress of Quantum Chemistry Held at New Orleans, U.S.A., April 19-24, 1976
Quantum Chemistry Series, Vol. 2

Bernard PULLMAN During a long period organic chemistry was one of the pre­ ferred field of exploration for many quantum chemists. It still remains of major interest for a number of them, but altogether it seems as if the center of gravity of the quantum molecular theories became displaced towards different horizons. The dis­ placement seems in fact to occur in two directions. On the one hand, we see a prominent development of very refined computations for relatively small and frequently inorganic molecular systems with the view of a better and better reproduction of their obser­ vable properties and thus a better understanding of the fundamen­ tal principles governing the electronic structure of molecules. On the other hand, there is a no less prominent development of frequently also no less refined computations towards the study of molecular systems which because of their dimensions or the com­ plexity of the questions which they raise go beyond the usual treatment of organic molecules. These later studies involve in particular the penetration of quantum-mechanical concepts and me­ thods into the realm of biochemistry, biophysics, and pharma~olo­ gy. It so happens that because of the nature of the problems in­ volved this penetration has taken up a double aspect.

Symposium I — Foundations of Quantum Chemistry.- Present Status of the Correlation Problem.- Quantum Mechanical Facets of Chemical Bonds.- Propagator Theory of Atomic and Molecular Structure.- Symposium II — Molecular Scattering.- Quantized Vortices in Molecular Scattering.- Recent Developments in Semiclassical Mechanics: Eigenvalues and Reaction Rate Constants.- Energy Consumption and Energy Disposal in Elementary Chemical Reactions.- Symposium III — Quantum Organic Chemistry and Beyond.- Computational Methods for Large Molecules.- The Solvent Effect: Recent Developments.- Quantum Pharmacology.- Symposium IV — Potential Surfaces, Transition States, and Intermediates in Chemical and Photochemical Processes.- Calculation of Potential Surfaces for Ground and Excited States.- Transition States and Reaction Mechanisms in Organic Chemistry.- Symposium V — Surface Quantum Chemistry and Catalysis.- Introductory Remarks on the Quantum Theory of Catalysis and Related Surface Phenomena.- Methods for Surface Quantum Chemistry.- The Chemisorption Bond.- Molecular Clusters and Catalytic Activity.