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http://hdl.handle.net/2445/152911
Title: | Locating transition states on potential energy surfaces by the gentlest ascent dynamics |
Author: | Bofill i Villà, Josep M. Quapp, Wolfgang Caballero Puig, Marc |
Keywords: | Catàlisi Algorismes computacionals Química física Catalysis Computer algorithms Physical and theoretical chemistry |
Issue Date: | 2-Aug-2013 |
Publisher: | Elsevier B.V. |
Abstract: | The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) has been derived which was previously proposed [W. E and X. Zhou, Nonlinearity 24, 1831 (2011)]. For this purpose we use diverse projection operators to a given initial direction. Using simple examples we explain the two possibilities of a GAD curve: it can directly find the transition state by a gentlest ascent, or it can go the roundabout way over a turning point and then find the transition state going downhill along its ridge. An outlook to generalised formulas for higher order saddle-points is added. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2013.07.074 |
It is part of: | Chemical Physics Letters, 2013, vol. 583, p. 203-208 |
URI: | http://hdl.handle.net/2445/152911 |
Related resource: | https://doi.org/10.1016/j.cplett.2013.07.074 |
ISSN: | 0009-2614 |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
Files in This Item:
File | Description | Size | Format | |
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643389.pdf | 4.11 MB | Adobe PDF | View/Open |
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