Stereodynamics effects in grazing-incidence fast-molecule diffraction

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dc.contributor.authordel Cueto, Marco
dc.contributor.authorMuzas, Alberto
dc.contributor.authorMartín, Fernando
dc.contributor.authorDíaz Blanco, Cristina
dc.date.accessioned2024-01-09T18:51:46Z
dc.date.available2024-01-09T18:51:46Z
dc.date.issued2022
dc.description.abstractGrazing-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.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipMinisterio de Ciencia e Innovación (España)
dc.description.statuspub
dc.identifier.citationDel Cueto, M., et al. «Stereodynamics Effects in Grazing-Incidence Fast-Molecule Diffraction». Physical Chemistry Chemical Physics, vol. 24, n.o 32, 2022, pp. 19541-51. https://doi.org/10.1039/D2CP02109A.
dc.identifier.doi10.1039/d2cp02109a
dc.identifier.essn1463-9084
dc.identifier.issn1463-9076
dc.identifier.officialurlhttps://doi.org/10.1039/D2CP02109A
dc.identifier.urihttps://hdl.handle.net/20.500.14352/92135
dc.issue.number32
dc.journal.titlePhysical Chemistry Chemical Physics
dc.language.isoeng
dc.page.final19551
dc.page.initial19541
dc.publisherRoyal society of Chemistry
dc.relation.projectIDPID2019-106732GB-I00
dc.relation.projectIDCEX2020-001039-S)
dc.relation.projectIDCEX2018-000805-M
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.cdu544
dc.subject.keywordGrazing incidence
dc.subject.keywordDiffraction
dc.subject.keywordStereodynamics
dc.subject.keywordTheory
dc.subject.ucmCiencias
dc.subject.unesco22 Física
dc.titleStereodynamics effects in grazing-incidence fast-molecule diffraction
dc.typejournal article
dc.type.hasVersionAM
dc.volume.number24
dspace.entity.typePublication
relation.isAuthorOfPublication340a9e67-3487-41f5-a6e1-fbd2be739b26
relation.isAuthorOfPublication.latestForDiscovery340a9e67-3487-41f5-a6e1-fbd2be739b26
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