Chemical Reactions

Abstract

We aim in this chapter to provide an overview of the application of computation techniques to the study of chemical reactions. These applications vary widely in their aims and objectives. At the microscopic level, computational procedures based on molecular collision theory can be used to investigate chemical reactions at the most fundamental level, the dynamics of the interactions between single pairs of atoms/molecules.These procedures may be based on theories which are fully quantum mechanical, semiclassical, or entirely classical. On the other hand, computational techniques can be employed to study reactions at the macroscopic level. Computational chemical kinetics is concerned with the numerical simulation of complicated reaction schemes. Furthermore, computers are increasingly being employed to design and optimize the reaction schemes themselves. One area of computational chemistry in which modern supercomputers are proving to be very useful is in the determination of synthetic routes for the production of complex organic molecules.