The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path

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...

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Detalles Bibliográficos
Autores: Bofill i Villà, Josep M., Quapp, Wolfgang
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2016
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/153617
Acceso en línea:https://hdl.handle.net/2445/153617
Access Level:acceso abierto
Palabra clave:Química física
Reaccions químiques
Dinàmica molecular
Physical and theoretical chemistry
Chemical reactions
Molecular dynamics
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spelling The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy pathBofill i Villà, Josep M.Quapp, WolfgangQuímica físicaReaccions químiquesDinàmica molecularPhysical and theoretical chemistryChemical reactionsMolecular dynamicsIt 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.Springer Verlag2016info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/153617Articles publicats en revistes (Química Inorgànica i Orgànica)reponame:Dipòsit Digital de la UBinstname:Universidad de BarcelonaInglésVersió postprint del document publicat a: https://doi.org/10.1007/s00214-015-1767-7Theoretical Chemistry Accounts, 2016, vol. 135, num. 11https://doi.org/10.1007/s00214-015-1767-7(c) Springer Verlag, 2016info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1536172026-05-27T06:46:51Z
dc.title.none.fl_str_mv The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path
title The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path
spellingShingle The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path
Bofill i Villà, Josep M.
Química física
Reaccions químiques
Dinàmica molecular
Physical and theoretical chemistry
Chemical reactions
Molecular dynamics
title_short The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path
title_full The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path
title_fullStr The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path
title_full_unstemmed The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path
title_sort The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path
dc.creator.none.fl_str_mv Bofill i Villà, Josep M.
Quapp, Wolfgang
author Bofill i Villà, Josep M.
author_facet Bofill i Villà, Josep M.
Quapp, Wolfgang
author_role author
author2 Quapp, Wolfgang
author2_role author
dc.subject.none.fl_str_mv Química física
Reaccions químiques
Dinàmica molecular
Physical and theoretical chemistry
Chemical reactions
Molecular dynamics
topic Química física
Reaccions químiques
Dinàmica molecular
Physical and theoretical chemistry
Chemical reactions
Molecular dynamics
description 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.
publishDate 2016
dc.date.none.fl_str_mv 2016
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/153617
url https://hdl.handle.net/2445/153617
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Versió postprint del document publicat a: https://doi.org/10.1007/s00214-015-1767-7
Theoretical Chemistry Accounts, 2016, vol. 135, num. 11
https://doi.org/10.1007/s00214-015-1767-7
dc.rights.none.fl_str_mv (c) Springer Verlag, 2016
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Springer Verlag, 2016
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Springer Verlag
publisher.none.fl_str_mv Springer Verlag
dc.source.none.fl_str_mv Articles publicats en revistes (Química Inorgànica i Orgànica)
reponame:Dipòsit Digital de la UB
instname:Universidad de Barcelona
instname_str Universidad de Barcelona
reponame_str Dipòsit Digital de la UB
collection Dipòsit Digital de la UB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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