Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact

Autores
de Sanctis, Maria Laura; Politis, M. F.; Vuilleumier, R.; Stia, Carlos Raul; Fojon, Omar Ariel
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We theoretically study the single ionization of liquid water by energetic electrons through one active-electron first-order model. We analyze the angular ejected electron spectra corresponding to the most external orbitals 1B1, 2A1, 1B2 and 1A1 of a single water molecule. We work to create a realistic description of those orbitals corresponding to single molecules in the liquid phase. This goal is achieved by means of a Wannier orbital formalism. Multiple differential cross sections are computed and compared with previous calculations for both liquid and gas phases. In addition, our present results are integrated over all orientations and compared with experimental ones for randomly oriented vapour water molecules, as no experiments currently exist for the liquid phase. Moreover, we estimate the influence of the passive electrons on the reaction by means of a model potential.
Fil: de Sanctis, Maria Laura. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Politis, M. F.. Université d’Evry Val d’Essone; Francia
Fil: Vuilleumier, R.. Ecole Normale Supérieure; Francia
Fil: Stia, Carlos Raul. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Fojon, Omar Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Materia
Liquid Water
Ionization
Electron Impact
Wannier Orbitals
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/51120
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impactde Sanctis, Maria LauraPolitis, M. F.Vuilleumier, R.Stia, Carlos RaulFojon, Omar ArielLiquid WaterIonizationElectron ImpactWannier Orbitalshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We theoretically study the single ionization of liquid water by energetic electrons through one active-electron first-order model. We analyze the angular ejected electron spectra corresponding to the most external orbitals 1B1, 2A1, 1B2 and 1A1 of a single water molecule. We work to create a realistic description of those orbitals corresponding to single molecules in the liquid phase. This goal is achieved by means of a Wannier orbital formalism. Multiple differential cross sections are computed and compared with previous calculations for both liquid and gas phases. In addition, our present results are integrated over all orientations and compared with experimental ones for randomly oriented vapour water molecules, as no experiments currently exist for the liquid phase. Moreover, we estimate the influence of the passive electrons on the reaction by means of a model potential.Fil: de Sanctis, Maria Laura. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Politis, M. F.. Université d’Evry Val d’Essone; FranciaFil: Vuilleumier, R.. Ecole Normale Supérieure; FranciaFil: Stia, Carlos Raul. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaFil: Fojon, Omar Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; ArgentinaIOP Publishing2015-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/51120de Sanctis, Maria Laura; Politis, M. F.; Vuilleumier, R.; Stia, Carlos Raul; Fojon, Omar Ariel; Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 48; 15; 8-2015; 1-10; 1552010953-4075CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-4075/48/15/155201/metainfo:eu-repo/semantics/altIdentifier/doi/10.1088/0953-4075/48/15/155201info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:07:58Zoai:ri.conicet.gov.ar:11336/51120instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 10:07:59.142CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact
title Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact
spellingShingle Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact
de Sanctis, Maria Laura
Liquid Water
Ionization
Electron Impact
Wannier Orbitals
title_short Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact
title_full Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact
title_fullStr Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact
title_full_unstemmed Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact
title_sort Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact
dc.creator.none.fl_str_mv de Sanctis, Maria Laura
Politis, M. F.
Vuilleumier, R.
Stia, Carlos Raul
Fojon, Omar Ariel
author de Sanctis, Maria Laura
author_facet de Sanctis, Maria Laura
Politis, M. F.
Vuilleumier, R.
Stia, Carlos Raul
Fojon, Omar Ariel
author_role author
author2 Politis, M. F.
Vuilleumier, R.
Stia, Carlos Raul
Fojon, Omar Ariel
author2_role author
author
author
author
dc.subject.none.fl_str_mv Liquid Water
Ionization
Electron Impact
Wannier Orbitals
topic Liquid Water
Ionization
Electron Impact
Wannier Orbitals
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We theoretically study the single ionization of liquid water by energetic electrons through one active-electron first-order model. We analyze the angular ejected electron spectra corresponding to the most external orbitals 1B1, 2A1, 1B2 and 1A1 of a single water molecule. We work to create a realistic description of those orbitals corresponding to single molecules in the liquid phase. This goal is achieved by means of a Wannier orbital formalism. Multiple differential cross sections are computed and compared with previous calculations for both liquid and gas phases. In addition, our present results are integrated over all orientations and compared with experimental ones for randomly oriented vapour water molecules, as no experiments currently exist for the liquid phase. Moreover, we estimate the influence of the passive electrons on the reaction by means of a model potential.
Fil: de Sanctis, Maria Laura. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Politis, M. F.. Université d’Evry Val d’Essone; Francia
Fil: Vuilleumier, R.. Ecole Normale Supérieure; Francia
Fil: Stia, Carlos Raul. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
Fil: Fojon, Omar Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina
description We theoretically study the single ionization of liquid water by energetic electrons through one active-electron first-order model. We analyze the angular ejected electron spectra corresponding to the most external orbitals 1B1, 2A1, 1B2 and 1A1 of a single water molecule. We work to create a realistic description of those orbitals corresponding to single molecules in the liquid phase. This goal is achieved by means of a Wannier orbital formalism. Multiple differential cross sections are computed and compared with previous calculations for both liquid and gas phases. In addition, our present results are integrated over all orientations and compared with experimental ones for randomly oriented vapour water molecules, as no experiments currently exist for the liquid phase. Moreover, we estimate the influence of the passive electrons on the reaction by means of a model potential.
publishDate 2015
dc.date.none.fl_str_mv 2015-08
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/51120
de Sanctis, Maria Laura; Politis, M. F.; Vuilleumier, R.; Stia, Carlos Raul; Fojon, Omar Ariel; Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 48; 15; 8-2015; 1-10; 155201
0953-4075
CONICET Digital
CONICET
url http://hdl.handle.net/11336/51120
identifier_str_mv de Sanctis, Maria Laura; Politis, M. F.; Vuilleumier, R.; Stia, Carlos Raul; Fojon, Omar Ariel; Theoretical study of the ionization of liquid water from its several initial orbitals by fast electron impact; IOP Publishing; Journal of Physics B: Atomic, Molecular and Optical Physics; 48; 15; 8-2015; 1-10; 155201
0953-4075
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-4075/48/15/155201/meta
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-4075/48/15/155201
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.21921

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