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Theoretica chimica acta

, Volume 54, Issue 4, pp 263–300 | Cite as

Quantum chemical methods and their applications to chemical reactions

  • Karl Jug
Review

Abstract

This review is concerned with the impact of quantum chemistry on chemical reactions. Starting from the mid-sixties it focusses on those developments which have enabled us to predict essential features of simple chemical reactions. Thus model theories and computational methods are presented which provide the tools for these predictions. Then procedures to characterize potential surfaces and search methods for reaction paths are described. It is also attempted to relate these features to the terminology of the experimentalist. Finally a systematic survey of the main types of reaction (rearrangement, addition, elimination, substitution) is given.

Key words

Chemical reactions 

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Copyright information

© Springer-Verlag 1980

Authors and Affiliations

  • Karl Jug
    • 1
  1. 1.Theoretische ChemieUniversität HannoverHannover 1Federal Republic of Germany

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