Potential surface graphical study for chemical reactions

Abstract Relevant effects of the potential surface on the reaction dynamics can be easily understood in terms of local features of the surface. Yet, even for the simple case of an atom-diatom encounter, a full graphical representation is an impossible goal. Usually, a reduction of the picture dimensionality is achieved by superimposing constraints physically consistent with the process being examined. By means of this technique, particular cross sections of the potential surface are shown that can be drawn using the plotting facilities of a desk computer. in the present paper, first, an analysis of the artefacts introduced into the potential picture by the most popular bi-dimensional representations is performed for the test reaction H + Cl2. Then procedures that attempt to reproduce that attempt to reproduce closely the surface cross section for a reaction are examined.

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