2024
DOI: 10.1063/5.0217639
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On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K

Mantu Kumar Sah,
Koushik Naskar,
Satrajit Adhikari
et al.

Abstract: 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 explicitly account for surface expansion at 925 K and investigate different models to describe the surface vibrational modes: (i) a cluster model yielding harmonic normal modes at 0 K and (ii) slab models resulting… Show more

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