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The Problem in Visualization of PES Properties

High-dimensional PES cannot be represented in a visual manner. [Pg.139]

However, it is possible to overcome this difficulty to a considerable degree by determining their one- and two-dimensional cross-sections (curves and surfaces, respectively). Thus, a two-dimensional function as a PES section of the total PES may be visualized as a three-dimensional relief or mapped by a two-dimensional contour diagram. In this manner, one may obtain an intuitive view from the shape of a PES which is an important factor in its interpretation, especially with respect to the course of chemical reactions. [Pg.139]


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