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Differential geometry of chemically reacting systems

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Abstract

This paper is a detailed differential geometrical study of chemically reacting systems. In particular the following coordinate-free properties of chemically reacting systems are obtained: 1) the general solution of the intrinsic reaction coordinate (IRC) (henceforth referred to as meta-IRC), 2) “extended” definitions of the Hessian matrix and normal vibrations at any non-equilibrium point on the surface, and 3) clarification of the close connection between the geometry of meta-IRC and the geography of the surface at a transition point. The theory is elucidated using a model potential surface.

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Tachibana, A., Fukui, K. Differential geometry of chemically reacting systems. Theoret. Chim. Acta 49, 321–347 (1978). https://doi.org/10.1007/BF00552483

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  • DOI: https://doi.org/10.1007/BF00552483

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