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.
CITATION STYLE
Firmino, T., Marquardt, R., Gatti, F., Zanuttini, D., & Dong, W. (2015). Full Quantum Calculations of the Diffusion Rate of Adsorbates. In Progress in Theoretical Chemistry and Physics (Vol. 29, pp. 177–193). Springer Nature. https://doi.org/10.1007/978-3-319-14397-2_11
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