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Trends in Chemical Physics   Volumes    Volume 8 
Abstract
Analysis of economical strategies for the construction of potential energy surfaces
J. Espinosa-Garcia
Pages: 49 - 73
Number of pages: 25
Trends in Chemical Physics
Volume 8 

Copyright © 2000 Research Trends. All rights reserved

ABSTRACT

The economical strategy developed by our group and reviewed in 1997 for the construction of analytical potential energy surfaces (PES) makes use of the knowledge of the PES in similar reactions, and with the proper modifications builds the analytical PES for the new reaction. Basically, these PESs are London-Eyring-Polanyi (LEP) type surfaces, which yield collinear reaction-paths. This less time/computation-consuming strategy has been used in several gas phase hydrogen abstraction reactions with second-row elements and five and six atoms, with excellent kinetic and dynamic results. In the present work, this strategy is reanalyzed and extended to larger systems. The focus is on three points: i) Extension of this strategy to third- and fourth-row elements; ii) Extension to reactions with seven atoms; and finally, iii) Analysis of the capability of the LEP-type surfaces to describe the kinetics and dynamics of systems with non-collinear reaction-paths.

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