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Title: | Some remarks on the model of the extended gentlest ascent dynamics |
Author: | Bofill i Villà, Josep M. Quapp, Wolfgang Bernuz, Efrem |
Keywords: | Química quàntica Química física Quantum chemistry Physical and theoretical chemistry |
Issue Date: | 30-Sep-2014 |
Publisher: | Springer Verlag |
Abstract: | The study of molecular systems involves models describing the evolution of the system through barriers separating basins of attraction on a high dimensional potential energy surface. It is a challenge problem inherent to a complex molecular system. Recently Samanta and E (J Chem Phys 136:124104, 2012) have proposed an extended gentlest ascent dynamics where the system should hop from one saddle point on a potential energy surface to a next saddle point. In the present study we do an analysis of this dynamical model using different two-dimensional potential energy surfaces. The extended gentlest ascent dynamics is a model that corresponds in its mathematical formulation to a set of first order ordinary differential equations. Due to this fact the initial conditions and features are also studied to see their effect on the dynamical behavior. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1007/s10910-014-0409-y |
It is part of: | Journal of Mathematical Chemistry, 2014, vol. 53, num. 1, p. 41-57 |
URI: | http://hdl.handle.net/2445/159603 |
Related resource: | https://doi.org/10.1007/s10910-014-0409-y |
ISSN: | 0259-9791 |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
Files in This Item:
File | Description | Size | Format | |
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649253.pdf | 3.62 MB | Adobe PDF | View/Open |
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