عنوان

The New World of Quantum Chemistry :

9401015236

9401015252

9789401015233

9789401015257

b594300

The New World of Quantum Chemistry :

[Book]

Proceedings of the Second International Congress of Quantum Chemistry Held at New Orleans, U.S.A., April 19-24, 1976

edited by Bernard Pullman, Robert Parr.

Dordrecht

Springer Netherlands

1976

(359 pages)

Académie Internationale Des Sciences Moléculaires Quantiques / International Academy of Quantum Molecular Science ;, 2.

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.

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.

Proceedings of the Second International Congress of Quantum Chemistry held in New Orleans, La, USA, April 19-24, 1976

Chemistry.

Physical organic chemistry.

edited by Bernard Pullman, Robert Parr.

Bernard Pullman

Robert Parr

[Book]

Y