RT Journal Article
T1 Stereodynamics effects in grazing-incidence fast-molecule diffraction
A1 del Cueto, Marco
A1 Muzas, Alberto
A1 Martín, Fernando
A1 Díaz Blanco, Cristina
AB 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.
PB Royal society of Chemistry
SN 1463-9076
YR 2022
FD 2022
LK https://hdl.handle.net/20.500.14352/92135
UL https://hdl.handle.net/20.500.14352/92135
LA eng
NO Del 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.
NO Ministerio de Ciencia e Innovación (España)
DS Docta Complutense
RD 7 oct 2024