Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction

14 pags., 12 figs., 2 tabs.

Detalhes bibliográficos
Autores: Mazo-Sevillano, Pablo del, Aguado, Alfredo, Roncero, Octavio
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Recursos:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/248983
Acesso em linha:http://hdl.handle.net/10261/248983
Access Level:acceso abierto
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spelling Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reactionMazo-Sevillano, Pablo delAguado, AlfredoRoncero, Octavio14 pags., 12 figs., 2 tabs.A new potential energy surface (PES) and dynamical study of the reactive process of H2CO + OH toward the formation of HCO + H2O and HCOOH + H are presented. In this work, a source of spurious long range interactions in symmetry adapted neural network (NN) schemes is identified, which prevents their direct application for low temperature dynamical studies. For this reason, a partition of the PES into a diabatic matrix plus a NN many-body term has been used, fitted with a novel artificial neural network scheme that prevents spurious asymptotic interactions. Quasi-classical trajectory (QCT) and ring polymer molecular dynamics (RPMD) studies have been carried on this PES to evaluate the rate constant temperature dependence for the different reactive processes, showing good agreement with the available experimental data. Of special interest is the analysis of the previously identified trapping mechanism in the RPMD study, which can be attributed to spurious resonances associated with excitations of the normal modes of the ring polymer.This research was funded by the MICIU (Spain) under Grant No. FIS2017-83473-C2. We also acknowledge computing time at Finisterre (CESGA) and MareNostrum (BSC) under the RES computational grant (Nos. ACCT-2019-3-0004 and AECT-2020-1- 0003).American Institute of PhysicsMinisterio de Ciencia, Innovación y Universidades (España)Centro de Supercomputación de GaliciaRed Española de SupercomputaciónConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2021202120212021info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/248983reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/FIS2017-83473-C2http://dx.doi.org/10.1063/5.0044009Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2489832026-05-22T06:33:51Z
dc.title.none.fl_str_mv Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction
title Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction
spellingShingle Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction
Mazo-Sevillano, Pablo del
title_short Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction
title_full Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction
title_fullStr Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction
title_full_unstemmed Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction
title_sort Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction
dc.creator.none.fl_str_mv Mazo-Sevillano, Pablo del
Aguado, Alfredo
Roncero, Octavio
author Mazo-Sevillano, Pablo del
author_facet Mazo-Sevillano, Pablo del
Aguado, Alfredo
Roncero, Octavio
author_role author
author2 Aguado, Alfredo
Roncero, Octavio
author2_role author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia, Innovación y Universidades (España)
Centro de Supercomputación de Galicia
Red Española de Supercomputación
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description 14 pags., 12 figs., 2 tabs.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/248983
url http://hdl.handle.net/10261/248983
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/FIS2017-83473-C2
http://dx.doi.org/10.1063/5.0044009
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812455

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