Year: 2025
Type: article
Abstract: We study the stationary states and energies of the hydrogen atoms when they are adsorbed on the palladium surface. Our calculations are performed with the improved relaxation method based on the Multi-Configuration Time-Dependent Hartree (MCTDH) ansatz for the solution of the Schrödinger equation. In order to simulate an infinite surface in our calculations, a periodic approach is adopted. It includes an elementary cell given by a slab of five Pd layers where each one contains 3×3 Pd atoms. Vibrational eigenstates reveal several significant quantum mechanical phenomena. In particular, we were able to show in this study the presence of tunnelling effects and of a Fermi resonance coupling the localised vibrational modes of the system.
Source: Molecular Physics
Institutions: Centre National de la Recherche Scientifique, Institut de Chimie de Strasbourg, Université de Strasbourg, Université de Bourgogne, Université Paris-Saclay, Institut des Sciences Moléculaires d'Orsay, Laboratoire Interdisciplinaire Carnot de Bourgogne, Laboratoire de Physique et Chimie Théoriques, Université de Lorraine
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4408647248