Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 5, Issue 24, Pages 4270-4274Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz502251w
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Funding
- Agence Nationale de la Recherche [ANR 2010 BLAN 720]
- ANR
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The van Hove formula for the dynamical structure factor (DSF) related to particle scattering at mobile adsorbates is extended to include the relaxation of the adsorbates' vibrational states. The total rate obtained from the DSF is assumed to be the sum of a diffusion and a relaxation rate. A simple kinetic model to support this assumption is presented. To illustrate its potential applicability, the formula is evaluated using wave functions, energies, and lifetimes of vibrational states obtained for H/Pd(111) from first-principle calculations. Results show that quantum effects can be expected to be important even at room temperature.
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