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• W3134785251 abstract "The effect of surface atom vibrations on H2 scattering from a Cu(111) surface at different temperatures is being investigated for hydrogen molecules in their rovibrational ground state (v = 0, j = 0). We assume weakly correlated interactions between molecular degrees of freedom and surface modes through a Hartree product type wavefunction. While constructing the six-dimensional effective Hamiltonian, we employ (a) a chemically accurate potential energy surface according to the static corrugation model [M. Wijzenbroek and M. F. Somers, J. Chem. Phys. 137, 054703 (2012)]; (b) normal mode frequencies and displacement vectors calculated with different surface atom interaction potentials within a cluster approximation; and (c) initial state distributions for the vibrational modes according to Bose–Einstein probability factors. We carry out 6D quantum dynamics with the so-constructed effective Hamiltonian and analyze sticking and state-to-state scattering probabilities. The surface atom vibrations affect the chemisorption dynamics. The results show physically meaningful trends for both reaction and scattering probabilities compared to experimental and other theoretical results." @default.
• W3134785251 created "2021-03-15" @default.
• W3134785251 creator A5009053859 @default.
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• W3134785251 date "2021-03-08" @default.
• W3134785251 modified "2023-09-23" @default.
• W3134785251 title "Effect of surface temperature on quantum dynamics of H₂ on Cu(111) using a chemically accurate potential energy surface" @default.
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• W3134785251 doi "https://doi.org/10.1063/5.0035830" @default.
• W3134785251 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33722025" @default.
• W3134785251 hasPublicationYear "2021" @default.
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