| Title: | USING IDEAL PES MODEL TO STUDY KINETICS OF COMPLEX SYSTEM |
| DOI No: | 10.1142/9789812701879_0009 |
| Source: | CLUSTERS AND NANO-ASSEMBLIES (pp 65-72)
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| Author(s): | JUN LU
Department of Chemistry, The University of Chicago, 5735 South Ellis Avenue, Chicago, IL 60637, USA
R. STEPHEN BERRY
The corresponding author.
Department of Chemistry and The James Frank Institute, The University of Chicago, 5735 South Ellis Avenue, Chicago, IL 60637, USA
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| Abstract: | Ideal PES models with master equation dynamics are used to study the possibility and the robustness for statistical sample PES to predict the fundamental kinetic information on a full PES. To compare the kinetics of full and sample PES, eigenvalue spectra from master equation are examined together with the relaxation of total potential energy. Results show that under special circumstances of some simple and symmetric PES model, perfect PES's can always exist and they have exactly the same kinetics as the full one. Generally, good sample PES's are those which have the similar topological structure and cover the high saddle barriers region of the full PES. |
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