Abstract
The dynamical structure factor S(q, E) related to the scattering of particles on mobile adsorbates is evaluated quantum mechanically from the formula proposed by van Hove (Phys. Rev. 95: 249–262, 1954) using eigenfunctions and eigenvalues obtained with the Multiconfiguration Time Dependent Hartree method. Three different one dimensional models for the CO/Cu(100) system and a three dimensional model for H/Pd(111) are investigated. Results are discussed in connection with recent 3He spin echo experiments reported in the literature.
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Acknowledgments
This work was carried out within a research program from the Agence Nationale de la Recherce (project ANR 2010 BLAN 720 1). We thank ANR for the generous financial support, as well as CNRS and Université de Strasbourg.
Note: Since the submission of this manuscript, the diffusion rate for the H/Pd(111) system has been calculated from the DSF with in a realistic model and no adjustable parameters. These results have been published recently [22].
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Firmino, T., Marquardt, R., Gatti, F., Zanuttini, D., Dong, W. (2015). Full Quantum Calculations of the Diffusion Rate of Adsorbates. In: Nascimento, M., Maruani, J., Brändas, E., Delgado-Barrio, G. (eds) Frontiers in Quantum Methods and Applications in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 29. Springer, Cham. https://doi.org/10.1007/978-3-319-14397-2_11
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