Analysis of the concept of minimum energy path on the potential energy surface of chemically reacting systems |
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Authors: | Wolfgang Quapp Dietmar Heidrich |
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Affiliation: | (1) Department of Mathematics, Karl-Marx-University, Karl-Marx-Platz, DDR-7010 Leipzig, German Democratic Republic;(2) Department of Chemistry, Karl-Marx-University, DDR-7010 Leipzig, German Democratic Republic |
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Abstract: | Some confusion regarding the properties of minimum energy paths is evident in the literature. We show that a way of steepest descent on a potential surface can be defined independently upon the choice of the coordinate systems. The result is applied to mass-weighted coordinates and their use is critically reviewed. Fukui's IRC appears to be a special case of the steepest descent path starting from a saddle point. The impossibility to define a general ascent path is illustrated and the relations of IRC to real trajectories are discussed. |
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Keywords: | Potential energy surface role of coordinate system path of steepest descent curvilinear coordinates mass weighted coordinates |
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