Nonadiabatic Quantum Dynamics Predissociation of H2O+(B 2B2)

This document is the unedited author's version of a Submitted Work that was subsequently accepted for publication in The Journal of of Physical Chemistry Letters, copyright © American Chemical Society after peer review. To access the final edited and published work, see DOI: http://dx.doi.org/1...

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Detalles Bibliográficos
Autores: Suárez, Jaime, Méndez Ambrosio, Luis, Rabadán Romero, Ismanuel
Tipo de recurso: artículo
Fecha de publicación:2014
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/665779
Acceso en línea:http://hdl.handle.net/10486/665779
https://dx.doi.org/10.1021/jz5022894
Access Level:acceso abierto
Palabra clave:Water cation
Fragmentation
Ab initio potentials
Wave packet propagations
Branching ratio
Conical intersection
Química
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spelling Nonadiabatic Quantum Dynamics Predissociation of H2O+(B 2B2)Suárez, JaimeMéndez Ambrosio, LuisRabadán Romero, IsmanuelWater cationFragmentationAb initio potentialsWave packet propagationsBranching ratioConical intersectionQuímicaThis document is the unedited author's version of a Submitted Work that was subsequently accepted for publication in The Journal of of Physical Chemistry Letters, copyright © American Chemical Society after peer review. To access the final edited and published work, see DOI: http://dx.doi.org/10.1021/jz5022894A quantum-mechanical study of the predissociation of H2O+(B˜ 2B2) is carried out by using wave packet propagations on ab initio potential energy surfaces connected by nonadiabatic couplings. The simulations show that within the first 30 fs, 80% of the initial wave packet is transferred from the B 2B2 to the A˜ 2A1 electronic state through a conical intersection. A much slower transfer (in the ps timescale) from the A˜ 2A1 to the X˜2B1 state due to a Renner-Teller coupling determines the fragmentation branching ratios, which are in accordance with the experimental measurementsThis work has been partially supported by projects ENE2007-62934 and ENE2011-28200 (Secretaría de Estado de I+D+i, Spain) and the European COST actions CM1204 (XLIC) and MP1002 (Nano-IBCT). The calculations have been performed at the Centro de Computación Científica of the UAM.American Chemical SocietyDepartamento de QuímicaFacultad de Ciencias20142014-12-09research articlehttp://purl.org/coar/resource_type/c_2df8fbb1AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/665779https://dx.doi.org/10.1021/jz5022894reponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/6657792026-06-23T12:46:27Z
dc.title.none.fl_str_mv Nonadiabatic Quantum Dynamics Predissociation of H2O+(B 2B2)
title Nonadiabatic Quantum Dynamics Predissociation of H2O+(B 2B2)
spellingShingle Nonadiabatic Quantum Dynamics Predissociation of H2O+(B 2B2)
Suárez, Jaime
Water cation
Fragmentation
Ab initio potentials
Wave packet propagations
Branching ratio
Conical intersection
Química
title_short Nonadiabatic Quantum Dynamics Predissociation of H2O+(B 2B2)
title_full Nonadiabatic Quantum Dynamics Predissociation of H2O+(B 2B2)
title_fullStr Nonadiabatic Quantum Dynamics Predissociation of H2O+(B 2B2)
title_full_unstemmed Nonadiabatic Quantum Dynamics Predissociation of H2O+(B 2B2)
title_sort Nonadiabatic Quantum Dynamics Predissociation of H2O+(B 2B2)
dc.creator.none.fl_str_mv Suárez, Jaime
Méndez Ambrosio, Luis
Rabadán Romero, Ismanuel
author Suárez, Jaime
author_facet Suárez, Jaime
Méndez Ambrosio, Luis
Rabadán Romero, Ismanuel
author_role author
author2 Méndez Ambrosio, Luis
Rabadán Romero, Ismanuel
author2_role author
author
dc.contributor.none.fl_str_mv Departamento de Química
Facultad de Ciencias
dc.subject.none.fl_str_mv Water cation
Fragmentation
Ab initio potentials
Wave packet propagations
Branching ratio
Conical intersection
Química
topic Water cation
Fragmentation
Ab initio potentials
Wave packet propagations
Branching ratio
Conical intersection
Química
description This document is the unedited author's version of a Submitted Work that was subsequently accepted for publication in The Journal of of Physical Chemistry Letters, copyright © American Chemical Society after peer review. To access the final edited and published work, see DOI: http://dx.doi.org/10.1021/jz5022894
publishDate 2014
dc.date.none.fl_str_mv 2014
2014-12-09
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/665779
https://dx.doi.org/10.1021/jz5022894
url http://hdl.handle.net/10486/665779
https://dx.doi.org/10.1021/jz5022894
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300719

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