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Direct-Mode Chemical Reactions II: Classical Theories

  • Chapter
Atom - Molecule Collision Theory

Abstract

Other chapters of this book discuss accurate and approximate quantum-mechanical treatments of chemical reactions. Most of our understanding of chemical reactions, however, is based on classical models—both trajectory calculations (exact classical mechanics) and simpler classical models (approximate trajectories). Computational aspects of classical trajectory methods as applied to atom-molecule reactive collisions are discussed in Chapter 16 of this book. The present chapter emphasizes physical aspects of exact and approximate classical dynamical calculations for direct-mode chemical reactions. In particular it discusses the dependence of calculated reaction attributes on features of the potential energy hypersurfaces and the reliability of calculated reaction attributes. The reliability of the calculated results depends not only on the accuracy of the potential surface employed but also on the dynamical errors in the calculations. When numerically integrated exact classical trajectories are employed the dynamical approximation is simply the classical propagation of the motion. When simplified models are employed there are additional dynamical approximations whose validity must be examined carefully for the reaction or class of reactions under consideration. Statistical theories are sometimes applied to direct-mode reactions but are more generally applicable to complex-mode reactions, and are discussed in that context in Chapter 19.

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  1. Chemical Dynamics Laboratory, Department of Chemistry, University of Minnesota, Minneapolis, Minnesota, 55455, USA

    Donald G. Truhlar & David A. Dixon

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    Richard B. Bernstein

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Truhlar, D.G., Dixon, D.A. (1979). Direct-Mode Chemical Reactions II: Classical Theories. In: Bernstein, R.B. (eds) Atom - Molecule Collision Theory. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-2913-8_18

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