Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics

The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) is tested to determine the saddle points of the potential energy surface of some molecules. The method has been proposed earlier [E and Zhou in Nonlinearity 24:1831 (2011)]. We additionally use the met...

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Detalles Bibliográficos
Autores: Quapp, Wolfgang, Bofill i Villà, Josep M.
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2014
País:España
Institución:Universidad de Barcelona
Repositorio:Dipòsit Digital de la UB
OAI Identifier:oai:diposit.ub.edu:2445/153897
Acceso en línea:https://hdl.handle.net/2445/153897
Access Level:acceso abierto
Palabra clave:Química física
Reaccions químiques
Radicals (Química)
Mecanismes de reacció (Química)
Physical and theoretical chemistry
Chemical reactions
Radicals (Chemistry)
Reaction mechanisms (Chemistry)
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spelling Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamicsQuapp, WolfgangBofill i Villà, Josep M.Química físicaReaccions químiquesRadicals (Química)Mecanismes de reacció (Química)Physical and theoretical chemistryChemical reactionsRadicals (Chemistry)Reaction mechanisms (Chemistry)The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) is tested to determine the saddle points of the potential energy surface of some molecules. The method has been proposed earlier [E and Zhou in Nonlinearity 24:1831 (2011)]. We additionally use the metric of curvilinear internal coordinates. By a number of examples, we explain the possibilities of a GAD curve; it can find the transition state of interest by a gentlest ascent, directly or indirectly, or not. A GAD curve can be a model of a reaction path, if it does not contain a turning point for the energy. We further discuss generalized GAD formulas for the search of saddle points of a higher index. We calculate diverse examples.Springer Verlag2014info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttps://hdl.handle.net/2445/153897Articles 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/s00214-014-1510-9Theoretical Chemistry Accounts, 2014, vol. 133, num. 1510https://doi.org/10.1007/s00214-014-1510-9(c) Springer Verlag, 2014info:eu-repo/semantics/openAccessoai:diposit.ub.edu:2445/1538972026-05-27T06:46:51Z
dc.title.none.fl_str_mv Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
title Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
spellingShingle Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
Quapp, Wolfgang
Química física
Reaccions químiques
Radicals (Química)
Mecanismes de reacció (Química)
Physical and theoretical chemistry
Chemical reactions
Radicals (Chemistry)
Reaction mechanisms (Chemistry)
title_short Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
title_full Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
title_fullStr Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
title_full_unstemmed Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
title_sort Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
dc.creator.none.fl_str_mv Quapp, Wolfgang
Bofill i Villà, Josep M.
author Quapp, Wolfgang
author_facet Quapp, Wolfgang
Bofill i Villà, Josep M.
author_role author
author2 Bofill i Villà, Josep M.
author2_role author
dc.subject.none.fl_str_mv Química física
Reaccions químiques
Radicals (Química)
Mecanismes de reacció (Química)
Physical and theoretical chemistry
Chemical reactions
Radicals (Chemistry)
Reaction mechanisms (Chemistry)
topic Química física
Reaccions químiques
Radicals (Química)
Mecanismes de reacció (Química)
Physical and theoretical chemistry
Chemical reactions
Radicals (Chemistry)
Reaction mechanisms (Chemistry)
description The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) is tested to determine the saddle points of the potential energy surface of some molecules. The method has been proposed earlier [E and Zhou in Nonlinearity 24:1831 (2011)]. We additionally use the metric of curvilinear internal coordinates. By a number of examples, we explain the possibilities of a GAD curve; it can find the transition state of interest by a gentlest ascent, directly or indirectly, or not. A GAD curve can be a model of a reaction path, if it does not contain a turning point for the energy. We further discuss generalized GAD formulas for the search of saddle points of a higher index. We calculate diverse examples.
publishDate 2014
dc.date.none.fl_str_mv 2014
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/2445/153897
url https://hdl.handle.net/2445/153897
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/s00214-014-1510-9
Theoretical Chemistry Accounts, 2014, vol. 133, num. 1510
https://doi.org/10.1007/s00214-014-1510-9
dc.rights.none.fl_str_mv (c) Springer Verlag, 2014
info:eu-repo/semantics/openAccess
rights_invalid_str_mv (c) Springer Verlag, 2014
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 15,300724

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