Stereodynamics effects in grazing-incidence fast-molecule diffraction

Grazing-incidence fast-projectile diffraction has been proposed both as a complement and an alternative to thermal-energy projectile scattering, which explains the interest that this technique has received in recent years, especially in the case of atomic projectiles. On the other hand, despite the...

Descripción completa

Detalles Bibliográficos
Autores: del Cueto, Marco, Muzas, Alberto, Martín, Fernando, Díaz Blanco, Cristina
Tipo de recurso: artículo
Fecha de publicación:2022
País:España
Institución:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/92135
Acceso en línea:https://hdl.handle.net/20.500.14352/92135
Access Level:acceso abierto
Palabra clave:544
Grazing incidence
Diffraction
Stereodynamics
Theory
Ciencias
22 Física
id ES_3b7195ee9cb5bcb7ec9e72677f5faa4b
oai_identifier_str oai:docta.ucm.es:20.500.14352/92135
network_acronym_str ES
network_name_str España
repository_id_str
spelling Stereodynamics effects in grazing-incidence fast-molecule diffractiondel Cueto, MarcoMuzas, AlbertoMartín, FernandoDíaz Blanco, Cristina544Grazing incidenceDiffractionStereodynamicsTheoryCiencias22 FísicaGrazing-incidence fast-projectile diffraction has been proposed both as a complement and an alternative to thermal-energy projectile scattering, which explains the interest that this technique has received in recent years, especially in the case of atomic projectiles. On the other hand, despite the richer physics involved, molecular projectiles have received much less attention. In this work, we present a theoretical study of grazing-incidence fast-molecule diffraction of H2 from KCl(001) using a sixdimensional density functional theory based potential energy surface and a time-dependent wavepacket propagation method. The analysis of the computed diffraction patterns as a function of the molecular alignment, and their comparison with the available experimental data, where the initial distribution of rotational states in the molecule is not known, reveals a puzzling stereodynamics effect of the diffracted projectiles: diffracted molecules aligned perpendicular, or quasi perpendicular, to the surface reproduce rather well the experimental diffraction pattern, whereas those molecules aligned parallel to or tilted with respect to the surface do not behave as in the experiments. These results call for more detailed investigations of the molecular beam generation process.Royal society of ChemistryUniversidad Complutense de Madrid20222022-01-0120222022-01-01journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/92135reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/921352026-06-02T12:44:21Z
dc.title.none.fl_str_mv Stereodynamics effects in grazing-incidence fast-molecule diffraction
title Stereodynamics effects in grazing-incidence fast-molecule diffraction
spellingShingle Stereodynamics effects in grazing-incidence fast-molecule diffraction
del Cueto, Marco
544
Grazing incidence
Diffraction
Stereodynamics
Theory
Ciencias
22 Física
title_short Stereodynamics effects in grazing-incidence fast-molecule diffraction
title_full Stereodynamics effects in grazing-incidence fast-molecule diffraction
title_fullStr Stereodynamics effects in grazing-incidence fast-molecule diffraction
title_full_unstemmed Stereodynamics effects in grazing-incidence fast-molecule diffraction
title_sort Stereodynamics effects in grazing-incidence fast-molecule diffraction
dc.creator.none.fl_str_mv del Cueto, Marco
Muzas, Alberto
Martín, Fernando
Díaz Blanco, Cristina
author del Cueto, Marco
author_facet del Cueto, Marco
Muzas, Alberto
Martín, Fernando
Díaz Blanco, Cristina
author_role author
author2 Muzas, Alberto
Martín, Fernando
Díaz Blanco, Cristina
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 544
Grazing incidence
Diffraction
Stereodynamics
Theory
Ciencias
22 Física
topic 544
Grazing incidence
Diffraction
Stereodynamics
Theory
Ciencias
22 Física
description Grazing-incidence fast-projectile diffraction has been proposed both as a complement and an alternative to thermal-energy projectile scattering, which explains the interest that this technique has received in recent years, especially in the case of atomic projectiles. On the other hand, despite the richer physics involved, molecular projectiles have received much less attention. In this work, we present a theoretical study of grazing-incidence fast-molecule diffraction of H2 from KCl(001) using a sixdimensional density functional theory based potential energy surface and a time-dependent wavepacket propagation method. The analysis of the computed diffraction patterns as a function of the molecular alignment, and their comparison with the available experimental data, where the initial distribution of rotational states in the molecule is not known, reveals a puzzling stereodynamics effect of the diffracted projectiles: diffracted molecules aligned perpendicular, or quasi perpendicular, to the surface reproduce rather well the experimental diffraction pattern, whereas those molecules aligned parallel to or tilted with respect to the surface do not behave as in the experiments. These results call for more detailed investigations of the molecular beam generation process.
publishDate 2022
dc.date.none.fl_str_mv 2022
2022-01-01
2022
2022-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
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 https://hdl.handle.net/20.500.14352/92135
url https://hdl.handle.net/20.500.14352/92135
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
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
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
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal society of Chemistry
publisher.none.fl_str_mv Royal society of Chemistry
dc.source.none.fl_str_mv reponame:Docta Complutense
instname:Universidad Complutense de Madrid (UCM)
instname_str Universidad Complutense de Madrid (UCM)
reponame_str Docta Complutense
collection Docta Complutense
repository.name.fl_str_mv
repository.mail.fl_str_mv
_version_ 1869406306676244480
score 15,198674

Similares en LA Referencia