Oussama Bindech, Souvik Mandal, Roberto Marquardt and coworkers published a new paper, “Study of vibrational stationary states of H/Pd(111)” in Molecular Physics : https://doi.org/10.1080/00268976.2025.2473661
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.
