Abstract

The development of the theory of chemical reactions is sketched. The use of a perturbation molecular orbital theory, the primordial frontier orbital theory, is stressed in view of the reaction design. Examples of the frontier orbital polarization approach are shown. A theory of chemical reaction path, called the IRC (intrinsic reaction coordinate) approach, is mentioned. It is shown that this approach is useful for making the chemical reactivity theory go beyond the perturbation method. Several applications of the IRC approach are discussed.

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