New Theoretical Concepts for Understanding Organic Reactions

New Theoretical Concepts for Understanding Organic Reactions

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People who attended the NATO Advanced Study Institute (ASI) entitled NEW THEORETICAL CONCEPTS FOR UNDERSTANDING ORGANIC REAC TIONS held at Sant Feliu de Gufxols on the Costa Brava of Spain had a unique experience. They have seen the evolution of the field from qualitative arguments through the generation of Potential Energy Surfaces (PES) to the use of PES in molecular dynamics. The excellent lectures that were dedicated to the various aspects of Potential Energy Surfaces clearly revealed a colossal amount of ma terial that represents our current understanding of the overall problem. It is our hope that the present volume will recreate the excitement in the readers that we all experienced during the meeting in Spain. One can say, without too much exaggeration, that chemistry has become and exercise on potential energy surfaces (PES). Structural (position of the energy minima), spectroscopic (vicinity around the minima), and reactivity (reaction path along the surface) properties may be determined from the analysis of PES. New theoretical tools, together with recent developments in computer technology and programming, have allowed to obtain a better knowledge of these surfaces, and to extract further chemical information from them, so new horizons have been added to Theoretical Organic Chemistry.X = Xo-H-1 go (3) Almost all of the algorithms have these steps in common; thus, almost all optimization methods need a ... how the solution of eq (3) is constrained (e.g. reduction of steps that are larger than the trust radius) and how the one ... Choice of Internal Coordinates Although a good geometry optimization program should converge regardless of the coordinate system, most practical optimization problems ... [29]) and the appropriate user manual should be consulted for details.

Title:New Theoretical Concepts for Understanding Organic Reactions
Author: Juan Bertrán, Imre G. Csizmadia
Publisher:Springer Science & Business Media - 2012-12-06

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