Photoionization of the water molecule with XCHEM

The following article appeared in Journal of Chemical Physics 158.13 (2023): 134305 and may be found at https://pubs.aip.org/aip/jcp/article/158/13/134305/2883255/Photoionization-of-the-water-molecule-with?searchresult=1

Detalles Bibliográficos
Autores: Fernández Milán, Pedro, Borrás de Llano, Josep Vicent, González Vázquez, Jesús, Martín García, Fernando
Tipo de recurso: artículo
Fecha de publicación:2023
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/710175
Acceso en línea:http://hdl.handle.net/10486/710175
https://dx.doi.org/10.1063/5.0139738
Access Level:acceso abierto
Palabra clave:XCHEM
Photoionization
MFPADs
Química
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spelling Photoionization of the water molecule with XCHEMFernández Milán, PedroBorrás de Llano, Josep VicentGonzález Vázquez, JesúsMartín García, FernandoXCHEMPhotoionizationMFPADsQuímicaThe following article appeared in Journal of Chemical Physics 158.13 (2023): 134305 and may be found at https://pubs.aip.org/aip/jcp/article/158/13/134305/2883255/Photoionization-of-the-water-molecule-with?searchresult=1We have evaluated total and partial photoionization cross sections, β asymmetry parameters, and molecular frame photoelectron angular distributions (MFPADs) of the water molecule by using the XCHEM methodology. This method accounts for electron correlation in the electronic continuum, which is crucial to describe Feshbach resonances and their autoionization decay. We have identified a large number of Feshbach resonances, some of them previously unknown, in the region between 12.2 and 18.7 eV, for which we provide energy positions and widths. Many of these resonances lead to pronounced peaks in the photoionization spectra, some of them remarkably wide (up to 0.2 eV, for resonances converging to the third ionization threshold), which should be observable in high-energy resolution experiments. We show that, in the vicinity of these peaks, both asymmetry parameters and MFPADs vary very rapidly with photoelectron energy, which, as in atoms and simpler molecules, reflects the interference between direct ionization and autoionization, which is mostly driven by electron correlationAll calculations were performed at the Mare Nostrum Supercomputer of the Red Española de Supercomputación (BSC-RES) and the Centro de Computación Científica de la Universidad Autónoma de Madrid (CCC-UAM). This work was supported by European COST Action CA18222 AttoChem, Project Nos. PDC2021-121073-I00, PID2019-105458RB-I00, and PID2019-106732GB-I00 funded by Grant No. MCIN/AEI/10.13039/501100011033 and by the European Union “NextGenerationEU”/PRTRMICINN programs, the “Severo Ochoa” Program for Centres of Excellence in R & D (Grant No. CEX2020-001039-S), and the “María de Maeztu” Programme for Units of Excellence in R & D (Grant No. CEX2018-000805-M)American Institute of PhysicsDepartamento de QuímicaFacultad de Ciencias20232023-04-05research articlehttp://purl.org/coar/resource_type/c_2df8fbb1AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/710175https://dx.doi.org/10.1063/5.0139738reponame: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:10486/7101752026-06-23T12:46:27Z
dc.title.none.fl_str_mv Photoionization of the water molecule with XCHEM
title Photoionization of the water molecule with XCHEM
spellingShingle Photoionization of the water molecule with XCHEM
Fernández Milán, Pedro
XCHEM
Photoionization
MFPADs
Química
title_short Photoionization of the water molecule with XCHEM
title_full Photoionization of the water molecule with XCHEM
title_fullStr Photoionization of the water molecule with XCHEM
title_full_unstemmed Photoionization of the water molecule with XCHEM
title_sort Photoionization of the water molecule with XCHEM
dc.creator.none.fl_str_mv Fernández Milán, Pedro
Borrás de Llano, Josep Vicent
González Vázquez, Jesús
Martín García, Fernando
author Fernández Milán, Pedro
author_facet Fernández Milán, Pedro
Borrás de Llano, Josep Vicent
González Vázquez, Jesús
Martín García, Fernando
author_role author
author2 Borrás de Llano, Josep Vicent
González Vázquez, Jesús
Martín García, Fernando
author2_role author
author
author
dc.contributor.none.fl_str_mv Departamento de Química
Facultad de Ciencias
dc.subject.none.fl_str_mv XCHEM
Photoionization
MFPADs
Química
topic XCHEM
Photoionization
MFPADs
Química
description The following article appeared in Journal of Chemical Physics 158.13 (2023): 134305 and may be found at https://pubs.aip.org/aip/jcp/article/158/13/134305/2883255/Photoionization-of-the-water-molecule-with?searchresult=1
publishDate 2023
dc.date.none.fl_str_mv 2023
2023-04-05
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/10486/710175
https://dx.doi.org/10.1063/5.0139738
url http://hdl.handle.net/10486/710175
https://dx.doi.org/10.1063/5.0139738
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 Institute of Physics
publisher.none.fl_str_mv American Institute of Physics
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 15,301629

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