2024
DOI: 10.1063/5.0231559
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Reactive scattering of H2 on Cu(111) at 925 K: Effective Hartree potential vs sudden approximation

Bauke Smits,
Mantu Kumar Sah,
Koushik Naskar
et al.

Abstract: We present new quantum dynamical results for the reactive scattering of hydrogen molecules from a Cu(111) surface at a surface temperature of 925 K. Reaction, scattering, and diffraction probabilities are compared for results obtained using both an effective Hartree potential (EfHP) and a sudden approximation approach, implemented through the static corrugation model (SCM), to include surface temperature effects. Toward this goal, we show how the SRP48 DFT-functional and an embedded atom potential perform when… Show more

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