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http://hdl.handle.net/2445/153617
Title: | The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path |
Author: | Bofill i Villà, Josep M. Quapp, Wolfgang |
Keywords: | Química física Reaccions químiques Dinàmica molecular Physical and theoretical chemistry Chemical reactions Molecular dynamics |
Issue Date: | 2016 |
Publisher: | Springer Verlag |
Abstract: | It is shown that the path described by the gentlest ascent dynamics to nd transition states [W. E and X. Zhou, Nonlinearity 24, 1831 (2011)] is an example of a quickest nautical path for a given stationary wind or current, the so-called Zermelo navigation variational problem. In the present case the current is the gradient of the potential energy surface. The result opens the possibility to propose new curves based on Zermelo's theory for two tasks: locate transition states and de ne reaction paths. The relation between a minimal variational character, that some former reaction pathways possess, and the minimum energy path is discussed. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1007/s00214-015-1767-7 |
It is part of: | Theoretical Chemistry Accounts, 2016, vol. 135, num. 11 |
URI: | http://hdl.handle.net/2445/153617 |
Related resource: | https://doi.org/10.1007/s00214-015-1767-7 |
ISSN: | 1432-881X |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) |
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655838.pdf | 1.04 MB | Adobe PDF | View/Open |
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