H2/LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface

A. S. Muzas, M. del Cueto, F. Gatti, M. F. Somers, G. J. Kroes, F. Martín, and C. Díaz
Phys. Rev. B 96, 205432 – Published 27 November 2017

Abstract

Grazing incidence fast molecule diffraction (GIFMD) has been recently used to study a number of surfaces, but this experimental effort has not been followed, to present, by a subsequent theoretical endeavor. Aiming at filling this gap, in this work, we have carried out GIFMD simulations for the benchmark system H2/LiF(001). To perform our study, we have built a six-dimensional potential energy surface (6D-PES) by applying a modified version of the corrugation reducing procedure (CRP) to a set of density functional theory (DFT) energies. Based on this CRP interpolated PES, we have conducted quantum dynamics calculations using both the multiconfiguration time-dependent Hartree and the time-dependent wave packet propagation methods. We have compared the results of our GIFMD simulations with available experimental spectra. From this comparison, we have uncovered a prominent role of the interaction between the quadrupole moment of H2 and the electric field associated with LiF(001) for specific incidence crystallographic directions. We show that, on the one hand, the molecule's initial rotation strongly affects its diffractive scattering and, on the other hand, the scattering is predominantly rotationally elastic over a wide range of incidence conditions typical for GIFMD experiments.

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  • Received 26 September 2017

DOI:https://doi.org/10.1103/PhysRevB.96.205432

©2017 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & OpticalCondensed Matter, Materials & Applied Physics

Authors & Affiliations

A. S. Muzas1, M. del Cueto1, F. Gatti2, M. F. Somers3, G. J. Kroes3, F. Martín1,4,5, and C. Díaz1,5,6,*

  • 1Departamento de Química Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain
  • 2CTMM, Institut Charles Gerhardt, UMR 5253, Université de Montpellier II, Place Eugène Bataillon, 34095 Montpellier, France
  • 3Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands
  • 4Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), Cantoblanco 28049 Madrid, Spain
  • 5Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain
  • 6Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Autónoma de Madrid, 28049 Madrid, Spain

  • *cristina.diaz@uam.es

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Issue

Vol. 96, Iss. 20 — 15 November 2017

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