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Effect of surface temperature on quantum dynamics of H2 on Cu(111) using a chemically accurate potential energy surface.
- Source :
-
Journal of Chemical Physics . 3/14/2021, Vol. 154 Issue 10, p1-18. 18p. - Publication Year :
- 2021
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 154
- Issue :
- 10
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 149286304
- Full Text :
- https://doi.org/10.1063/5.0035830