On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K

• Published in: The Journal of chemical physics Vol. 161; no. 1
• Main Authors: Sah, Mantu Kumar, Naskar, Koushik, Adhikari, Satrajit, Smits, Bauke, Meyer, Jörg, Somers, Mark F.
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 07.07.2024
• Subjects: Chemisorption; Density functional theory; Excitation; Phonons; Surface temperature; Vibration mode

We construct the effective Hartree potential for H2 on Cu(111) as introduced in our earlier work [Dutta et al., J. Chem. Phys. 154, 104103 (2021), and Dutta et al., J. Chem. Phys. 157, 194112 (2022)] starting from the same gas–metal interaction potential obtained for 0 K. Unlike in that work, we now...